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 = 3.146559 3.146559 3.146559 Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31153.5559995522 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_356501945107_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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13544.253 -13544.253 -13620 -13620 293.15 293.15 31153.556 31153.556 2597.0328 2597.0328 1000 -13466.535 -13466.535 -13550.29 -13550.29 324.14147 324.14147 31319.392 31319.392 -1457.4228 -1457.4228 Loop time of 122.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.703 ns/day, 34.117 hours/ns, 8.142 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 | 122.27 | 122.27 | 122.27 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.09 Output | 0.00027789 | 0.00027789 | 0.00027789 | 0.0 | 0.00 Modify | 0.38649 | 0.38649 | 0.38649 | 0.0 | 0.31 Other | | 0.0633 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13466.535 -13466.535 -13550.29 -13550.29 324.14147 324.14147 31319.392 31319.392 -1457.4228 -1457.4228 2000 -13465.242 -13465.242 -13540.836 -13540.836 292.55774 292.55774 31347.211 31347.211 -2273.359 -2273.359 Loop time of 132.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.706 hours/ns, 7.568 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 | 131.54 | 131.54 | 131.54 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.08 Output | 0.00021425 | 0.00021425 | 0.00021425 | 0.0 | 0.00 Modify | 0.42333 | 0.42333 | 0.42333 | 0.0 | 0.32 Other | | 0.06588 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127984 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13465.242 -13465.242 -13540.836 -13540.836 292.55774 292.55774 31347.211 31347.211 -2273.359 -2273.359 3000 -13468.503 -13468.503 -13541.907 -13541.907 284.08219 284.08219 31308.838 31308.838 336.6631 336.6631 Loop time of 132.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.812 hours/ns, 7.546 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 | 131.93 | 131.93 | 131.93 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.08 Output | 0.00027209 | 0.00027209 | 0.00027209 | 0.0 | 0.00 Modify | 0.42084 | 0.42084 | 0.42084 | 0.0 | 0.32 Other | | 0.06584 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 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 teps, 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.6007 1881.6007 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3194 1163.3194 Loop time of 132.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.888 hours/ns, 7.530 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 | 132.2 | 132.2 | 132.2 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10765 | 0.10765 | 0.10765 | 0.0 | 0.08 Output | 0.00021134 | 0.00021134 | 0.00021134 | 0.0 | 0.00 Modify | 0.42088 | 0.42088 | 0.42088 | 0.0 | 0.32 Other | | 0.06583 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3194 1163.3194 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.3978 953.3978 Loop time of 133.043 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.956 hours/ns, 7.516 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 | 132.44 | 132.44 | 132.44 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.08 Output | 0.00025507 | 0.00025507 | 0.00025507 | 0.0 | 0.00 Modify | 0.425 | 0.425 | 0.425 | 0.0 | 0.32 Other | | 0.06653 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.445955109754, Press = -18.3822227806948 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.3978 953.3978 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9396 1266.9396 Loop time of 134.615 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.393 hours/ns, 7.429 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 | 133.99 | 133.99 | 133.99 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.08 Output | 0.00021629 | 0.00021629 | 0.00021629 | 0.0 | 0.00 Modify | 0.44824 | 0.44824 | 0.44824 | 0.0 | 0.33 Other | | 0.06639 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.641696436865, Press = 18.4354228682279 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9396 1266.9396 7000 -13477.173 -13477.173 -13546.591 -13546.591 268.65235 268.65235 31293.197 31293.197 751.96948 751.96948 Loop time of 133.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.213 hours/ns, 7.464 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 | 133.35 | 133.35 | 133.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.08 Output | 0.00023905 | 0.00023905 | 0.00023905 | 0.0 | 0.00 Modify | 0.44826 | 0.44826 | 0.44826 | 0.0 | 0.33 Other | | 0.06592 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.731179503017, Press = 13.1485303425917 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13477.173 -13477.173 -13546.591 -13546.591 268.65235 268.65235 31293.197 31293.197 751.96948 751.96948 8000 -13478.967 -13478.967 -13548.386 -13548.386 268.65924 268.65924 31299.855 31299.855 15.118985 15.118985 Loop time of 131.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.394 hours/ns, 7.632 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 | 130.41 | 130.41 | 130.41 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.08 Output | 0.00021772 | 0.00021772 | 0.00021772 | 0.0 | 0.00 Modify | 0.43587 | 0.43587 | 0.43587 | 0.0 | 0.33 Other | | 0.06568 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.476575346094, Press = -1.37981795908178 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13478.967 -13478.967 -13548.386 -13548.386 268.65924 268.65924 31299.855 31299.855 15.118985 15.118985 9000 -13476.952 -13476.952 -13547.141 -13547.141 271.63821 271.63821 31308.086 31308.086 -370.17194 -370.17194 Loop time of 133.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.038 hours/ns, 7.500 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 | 132.71 | 132.71 | 132.71 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 0.08 Output | 0.00023279 | 0.00023279 | 0.00023279 | 0.0 | 0.00 Modify | 0.44606 | 0.44606 | 0.44606 | 0.0 | 0.33 Other | | 0.06653 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.328483715644, Press = -2.69271454214933 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13476.952 -13476.952 -13547.141 -13547.141 271.63821 271.63821 31308.086 31308.086 -370.17194 -370.17194 10000 -13481.877 -13481.877 -13549.931 -13549.931 263.37523 263.37523 31301.586 31301.586 -275.0226 -275.0226 Loop time of 129.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.881 hours/ns, 7.742 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 | 128.57 | 128.57 | 128.57 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.08 Output | 0.0001668 | 0.0001668 | 0.0001668 | 0.0 | 0.00 Modify | 0.42782 | 0.42782 | 0.42782 | 0.0 | 0.33 Other | | 0.06496 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.177103386808, Press = -4.38544186151462 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13481.877 -13481.877 -13549.931 -13549.931 263.37523 263.37523 31301.586 31301.586 -275.0226 -275.0226 11000 -13477.232 -13477.232 -13548.744 -13548.744 276.75716 276.75716 31307.473 31307.473 -618.37362 -618.37362 Loop time of 123.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.310 hours/ns, 8.096 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 | 122.95 | 122.95 | 122.95 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.08 Output | 0.00016671 | 0.00016671 | 0.00016671 | 0.0 | 0.00 Modify | 0.40144 | 0.40144 | 0.40144 | 0.0 | 0.33 Other | | 0.0633 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.022603878733, Press = -2.46427862706734 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13477.232 -13477.232 -13548.744 -13548.744 276.75716 276.75716 31307.473 31307.473 -618.37362 -618.37362 12000 -13477.33 -13477.33 -13547.551 -13547.551 271.76204 271.76204 31317.401 31317.401 -1226.752 -1226.752 Loop time of 117.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.733 ns/day, 32.740 hours/ns, 8.484 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 | 117.33 | 117.33 | 117.33 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097606 | 0.097606 | 0.097606 | 0.0 | 0.08 Output | 0.00023396 | 0.00023396 | 0.00023396 | 0.0 | 0.00 Modify | 0.37679 | 0.37679 | 0.37679 | 0.0 | 0.32 Other | | 0.06103 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.310572854417, Press = -1.64646198465675 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13477.33 -13477.33 -13547.551 -13547.551 271.76204 271.76204 31317.401 31317.401 -1226.752 -1226.752 13000 -13477.029 -13477.029 -13548.021 -13548.021 274.74977 274.74977 31340.137 31340.137 -3326.7848 -3326.7848 Loop time of 132.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.933 hours/ns, 7.521 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 | 132.33 | 132.33 | 132.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.08 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.4496 | 0.4496 | 0.4496 | 0.0 | 0.34 Other | | 0.06604 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.365041777003, Press = -2.5026459205722 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13477.029 -13477.029 -13548.021 -13548.021 274.74977 274.74977 31340.137 31340.137 -3326.7848 -3326.7848 14000 -13479.498 -13479.498 -13548.388 -13548.388 266.61248 266.61248 31342.802 31342.802 -3703.8489 -3703.8489 Loop time of 132.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.904 hours/ns, 7.527 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 | 132.23 | 132.23 | 132.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.08 Output | 0.00027866 | 0.00027866 | 0.00027866 | 0.0 | 0.00 Modify | 0.44709 | 0.44709 | 0.44709 | 0.0 | 0.34 Other | | 0.06602 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.270350024224, Press = -4.61944098791909 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13479.498 -13479.498 -13548.388 -13548.388 266.61248 266.61248 31342.802 31342.802 -3703.8489 -3703.8489 15000 -13475.115 -13475.115 -13547.333 -13547.333 279.48938 279.48938 31320.031 31320.031 -1426.5316 -1426.5316 Loop time of 132.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.914 hours/ns, 7.525 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 | 132.27 | 132.27 | 132.27 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.08 Output | 0.00021895 | 0.00021895 | 0.00021895 | 0.0 | 0.00 Modify | 0.44651 | 0.44651 | 0.44651 | 0.0 | 0.34 Other | | 0.0667 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.151949002538, Press = -5.32733096136798 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13475.115 -13475.115 -13547.333 -13547.333 279.48938 279.48938 31320.031 31320.031 -1426.5316 -1426.5316 16000 -13479.874 -13479.874 -13548.262 -13548.262 264.66868 264.66868 31311.6 31311.6 -1108.8495 -1108.8495 Loop time of 132.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.930 hours/ns, 7.522 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 | 132.33 | 132.33 | 132.33 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.08 Output | 0.0001681 | 0.0001681 | 0.0001681 | 0.0 | 0.00 Modify | 0.44187 | 0.44187 | 0.44187 | 0.0 | 0.33 Other | | 0.06605 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.091077571613, Press = -5.28126908369227 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13479.874 -13479.874 -13548.262 -13548.262 264.66868 264.66868 31311.6 31311.6 -1108.8495 -1108.8495 17000 -13477.247 -13477.247 -13547.349 -13547.349 271.30184 271.30184 31319.581 31319.581 -1507.3597 -1507.3597 Loop time of 132.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.797 hours/ns, 7.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.85 | 131.85 | 131.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.08 Output | 0.00021348 | 0.00021348 | 0.00021348 | 0.0 | 0.00 Modify | 0.44226 | 0.44226 | 0.44226 | 0.0 | 0.33 Other | | 0.06672 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.110639331565, Press = -5.81159693278676 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13477.247 -13477.247 -13547.349 -13547.349 271.30184 271.30184 31319.581 31319.581 -1507.3597 -1507.3597 18000 -13477.279 -13477.279 -13546.952 -13546.952 269.64155 269.64155 31323.203 31323.203 -1598.823 -1598.823 Loop time of 126.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.142 hours/ns, 7.904 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 | 125.93 | 125.93 | 125.93 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 0.08 Output | 0.00016694 | 0.00016694 | 0.00016694 | 0.0 | 0.00 Modify | 0.41486 | 0.41486 | 0.41486 | 0.0 | 0.33 Other | | 0.06359 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.993604162656, Press = -7.51034737820157 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13477.279 -13477.279 -13546.952 -13546.952 269.64155 269.64155 31323.203 31323.203 -1598.823 -1598.823 19000 -13477.118 -13477.118 -13547.372 -13547.372 271.89045 271.89045 31308.669 31308.669 -607.72106 -607.72106 Loop time of 126.252 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.070 hours/ns, 7.921 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 | 125.67 | 125.67 | 125.67 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 0.08 Output | 0.00016845 | 0.00016845 | 0.00016845 | 0.0 | 0.00 Modify | 0.41445 | 0.41445 | 0.41445 | 0.0 | 0.33 Other | | 0.06384 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.051932949251, Press = -8.12045405097941 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13477.118 -13477.118 -13547.372 -13547.372 271.89045 271.89045 31308.669 31308.669 -607.72106 -607.72106 20000 -13477.658 -13477.658 -13549.013 -13549.013 276.14912 276.14912 31296.744 31296.744 195.56554 195.56554 Loop time of 125.484 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.857 hours/ns, 7.969 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 | 124.91 | 124.91 | 124.91 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.08 Output | 0.00016959 | 0.00016959 | 0.00016959 | 0.0 | 0.00 Modify | 0.41017 | 0.41017 | 0.41017 | 0.0 | 0.33 Other | | 0.06335 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.041411357491, Press = -4.10868196193605 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 = 10 10 10 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) = 3.755 | 3.75 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13486.446 -13486.446 -13551.908 -13551.908 253.34263 253.34263 31324.389 31324.389 -2631.8849 -2631.8849 21000 -13488.236 -13488.236 -13552.831 -13552.831 249.99003 249.99003 31243.403 31243.403 3846.612 3846.612 Loop time of 132.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.808 hours/ns, 7.547 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 | 131.89 | 131.89 | 131.89 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11011 | 0.11011 | 0.11011 | 0.0 | 0.08 Output | 0.0002014 | 0.0002014 | 0.0002014 | 0.0 | 0.00 Modify | 0.44519 | 0.44519 | 0.44519 | 0.0 | 0.34 Other | | 0.06582 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155571348388, Press = -3.02731807604981 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13488.236 -13488.236 -13552.831 -13552.831 249.99003 249.99003 31243.403 31243.403 3846.612 3846.612 22000 -13486.435 -13486.435 -13553.474 -13553.474 259.44502 259.44502 31315.394 31315.394 -2056.499 -2056.499 Loop time of 132.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.846 hours/ns, 7.539 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 | 132.03 | 132.03 | 132.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.08 Output | 0.00020679 | 0.00020679 | 0.00020679 | 0.0 | 0.00 Modify | 0.44374 | 0.44374 | 0.44374 | 0.0 | 0.33 Other | | 0.06531 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.055041963508, Press = -0.872900227640329 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13486.435 -13486.435 -13553.474 -13553.474 259.44502 259.44502 31315.394 31315.394 -2056.499 -2056.499 23000 -13489.143 -13489.143 -13554.833 -13554.833 254.22943 254.22943 31286.942 31286.942 22.444447 22.444447 Loop time of 131.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.464 hours/ns, 7.618 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 | 130.66 | 130.66 | 130.66 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.08 Output | 0.00016806 | 0.00016806 | 0.00016806 | 0.0 | 0.00 Modify | 0.43808 | 0.43808 | 0.43808 | 0.0 | 0.33 Other | | 0.06487 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.057112904495, Press = -3.9701568477028 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13489.143 -13489.143 -13554.833 -13554.833 254.22943 254.22943 31286.942 31286.942 22.444447 22.444447 24000 -13486.679 -13486.679 -13551.014 -13551.014 248.98282 248.98282 31291.221 31291.221 95.385999 95.385999 Loop time of 123.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.308 hours/ns, 8.097 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 | 122.94 | 122.94 | 122.94 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 0.08 Output | 0.00016802 | 0.00 | 0.0 | 0.00 Modify | 0.43602 | 0.43602 | 0.43602 | 0.0 | 0.33 Other | | 0.06443 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857688066547, Press = -0.915924017362415 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13466.551 -13466.551 -13542.317 -13542.317 293.22394 293.22394 31299.461 31299.461 1103.6429 1103.6429 25000 -13468.653 -13468.653 -13542.258 -13542.258 284.86197 284.86197 31327.79 31327.79 -1258.5964 -1258.5964 Loop time of 133.676 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.132 hours/ns, 7.481 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 | 133.05 | 133.05 | 133.05 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.08 Output | 0.00022203 | 0.00022203 | 0.00022203 | 0.0 | 0.00 Modify | 0.44931 | 0.44931 | 0.44931 | 0.0 | 0.34 Other | | 0.06601 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.723895322007, Press = -0.762409481883324 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13468.653 -13468.653 -13542.258 -13542.258 284.86197 284.86197 31327.79 31327.79 -1258.5964 -1258.5964 26000 -13468.607 -13468.607 -13543.194 -13543.194 288.65873 288.65873 31332.299 31332.299 -1741.7555 -1741.7555 Loop time of 129.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.099 hours/ns, 7.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.35 | 129.35 | 129.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.08 Output | 0.00016989 | 0.00016989 | 0.00016989 | 0.0 | 0.00 Modify | 0.43003 | 0.43003 | 0.43003 | 0.0 | 0.33 Other | | 0.06471 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752859763002, Press = 2.31784584817508 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13468.607 -13468.607 -13543.194 -13543.194 288.65873 288.65873 31332.299 31332.299 -1741.7555 -1741.7555 27000 -13466.783 -13466.783 -13541.939 -13541.939 290.86378 290.86378 31254.934 31254.934 4906.7035 4906.7035 Loop time of 131.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.653 hours/ns, 7.579 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 | 131.33 | 131.33 | 131.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.08 Output | 0.00017654 | 0.00017654 | 0.00017654 | 0.0 | 0.00 Modify | 0.44473 | 0.44473 | 0.44473 | 0.0 | 0.34 Other | | 0.0648 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773752042831, Press = 3.10495739122219 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13466.783 -13466.783 -13541.939 -13541.939 290.86378 290.86378 31254.934 31254.934 4906.7035 4906.7035 28000 -13466.254 -13466.254 -13541.822 -13541.822 292.45747 292.45747 31297.072 31297.072 1205.8572 1205.8572 Loop time of 123.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.702 ns/day, 34.177 hours/ns, 8.128 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 | 122.47 | 122.47 | 122.47 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10468 | 0.10468 | 0.10468 | 0.0 | 0.09 Output | 0.00025975 | 0.00025975 | 0.00025975 | 0.0 | 0.00 Modify | 0.40118 | 0.40118 | 0.40118 | 0.0 | 0.33 Other | | 0.06076 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80013753467, Press = -0.880003473927847 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13466.254 -13466.254 -13541.822 -13541.822 292.45747 292.45747 31297.072 31297.072 1205.8572 1205.8572 29000 -13471.245 -13471.245 -13544.47 -13544.47 283.38688 283.38688 31326.718 31326.718 -1667.1174 -1667.1174 Loop time of 132.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.814 hours/ns, 7.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.91 | 131.91 | 131.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.08 Output | 0.00022946 | 0.00022946 | 0.00022946 | 0.0 | 0.00 Modify | 0.44225 | 0.44225 | 0.44225 | 0.0 | 0.33 Other | | 0.06572 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.738846040488, Press = 0.0128711920170487 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13471.245 -13471.245 -13544.47 -13544.47 283.38688 283.38688 31326.718 31326.718 -1667.1174 -1667.1174 30000 -13464.47 -13464.47 -13543.23 -13543.23 304.81158 304.81158 31326.856 31326.856 -1135.4278 -1135.4278 Loop time of 133.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.071 hours/ns, 7.493 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 | 132.83 | 132.83 | 132.83 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.08 Output | 0.00025642 | 0.00025642 | 0.00025642 | 0.0 | 0.00 Modify | 0.44972 | 0.44972 | 0.44972 | 0.0 | 0.34 Other | | 0.06626 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.689848163148, Press = 1.31314072761139 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13464.47 -13464.47 -13543.23 -13543.23 304.81158 304.81158 31326.856 31326.856 -1135.4278 -1135.4278 31000 -13467.842 -13467.842 -13542.973 -13542.973 290.76479 290.76479 31289.656 31289.656 1766.3705 1766.3705 Loop time of 123.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.701 ns/day, 34.238 hours/ns, 8.113 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 | 122.69 | 122.69 | 122.69 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10431 | 0.10431 | 0.10431 | 0.0 | 0.08 Output | 0.00016816 | 0.00016816 | 0.00016816 | 0.0 | 0.00 Modify | 0.40121 | 0.40121 | 0.40121 | 0.0 | 0.33 Other | | 0.06229 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.67527010781, Press = 1.73370146028609 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13467.842 -13467.842 -13542.973 -13542.973 290.76479 290.76479 31289.656 31289.656 1766.3705 1766.3705 32000 -13464.133 -13464.133 -13542.61 -13542.61 303.71469 303.71469 31274.348 31274.348 3200.5577 3200.5577 Loop time of 119.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.332 hours/ns, 8.334 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 | 119.44 | 119.44 | 119.44 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.09 Output | 0.00017066 | 0.00017066 | 0.00017066 | 0.0 | 0.00 Modify | 0.38784 | 0.38784 | 0.38784 | 0.0 | 0.32 Other | | 0.05975 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.679240530144, Press = -1.00055918069565 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13464.133 -13464.133 -13542.61 -13542.61 303.71469 303.71469 31274.348 31274.348 3200.5577 3200.5577 33000 -13468.907 -13468.907 -13543.938 -13543.938 290.37869 290.37869 31339.186 31339.186 -2616.7266 -2616.7266 Loop time of 121.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.712 ns/day, 33.690 hours/ns, 8.245 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 | 120.72 | 120.72 | 120.72 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 0.09 Output | 0.00022289 | 0.00022289 | 0.00022289 | 0.0 | 0.00 Modify | 0.39432 | 0.39432 | 0.39432 | 0.0 | 0.33 Other | | 0.06054 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.671740408901, Press = -1.59280502482215 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13468.907 -13468.907 -13543.938 -13543.938 290.37869 290.37869 31339.186 31339.186 -2616.7266 -2616.7266 34000 -13465.696 -13465.696 -13541.669 -13541.669 294.02118 294.02118 31333.446 31333.446 -1695.8081 -1695.8081 Loop time of 132.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.757 hours/ns, 7.557 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.7 | 131.7 | 131.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.08 Output | 0.000171 | 0.000171 | 0.000171 | 0.0 | 0.00 Modify | 0.44455 | 0.44455 | 0.44455 | 0.0 | 0.34 Other | | 0.06599 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.629751848533, Press = 1.25597427978763 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13465.696 -13465.696 -13541.669 -13541.669 294.02118 294.02118 31333.446 31333.446 -1695.8081 -1695.8081 35000 -13470.641 -13470.641 -13542.865 -13542.865 279.51479 279.51479 31291.025 31291.025 1451.0519 1451.0519 Loop time of 127.456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.404 hours/ns, 7.846 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 | 126.86 | 126.86 | 126.86 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 0.08 Output | 0.00021515 | 0.00021515 | 0.00021515 | 0.0 | 0.00 Modify | 0.42382 | 0.42382 | 0.42382 | 0.0 | 0.33 Other | | 0.063 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.570465555795, Press = 1.65763945460076 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13470.641 -13470.641 -13542.865 -13542.865 279.51479 279.51479 31291.025 31291.025 1451.0519 1451.0519 36000 -13467.573 -13467.573 -13543.557 -13543.557 294.06309 294.06309 31290.772 31290.772 1605.2281 1605.2281 Loop time of 129.603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 36.001 hours/ns, 7.716 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 | 128.99 | 128.99 | 128.99 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.08 Output | 0.00021556 | 0.00021556 | 0.00021556 | 0.0 | 0.00 Modify | 0.43783 | 0.43783 | 0.43783 | 0.0 | 0.34 Other | | 0.06419 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.591003307443, Press = -0.0531965974110293 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13467.573 -13467.573 -13543.557 -13543.557 294.06309 294.06309 31290.772 31290.772 1605.2281 1605.2281 37000 -13462.757 -13462.757 -13540.204 -13540.204 299.72901 299.72901 31337.222 31337.222 -1843.6857 -1843.6857 Loop time of 129.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.887 hours/ns, 7.740 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 | 128.59 | 128.59 | 128.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.08 Output | 0.00016835 | 0.00016835 | 0.00016835 | 0.0 | 0.00 Modify | 0.4319 | 0.4319 | 0.4319 | 0.0 | 0.33 Other | | 0.06366 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.652528481303, Press = -1.06467713756157 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13462.757 -13462.757 -13540.204 -13540.204 299.72901 299.72901 31337.222 31337.222 -1843.6857 -1843.6857 38000 -13467.131 -13467.131 -13543.145 -13543.145 294.17995 294.17995 31357.741 31357.741 -3998.7913 -3998.7913 Loop time of 132.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.711 hours/ns, 7.567 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.53 | 131.53 | 131.53 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.08 Output | 0.00021208 | 0.00021208 | 0.00021208 | 0.0 | 0.00 Modify | 0.44973 | 0.44973 | 0.44973 | 0.0 | 0.34 Other | | 0.06527 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.719775649392, Press = 1.5872475494199 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13467.131 -13467.131 -13543.145 -13543.145 294.17995 294.17995 31357.741 31357.741 -3998.7913 -3998.7913 39000 -13462.491 -13462.491 -13540.681 -13540.681 302.60241 302.60241 31296.684 31296.684 1535.113 1535.113 Loop time of 131.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.609 hours/ns, 7.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.17 | 131.17 | 131.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10996 | 0.10996 | 0.10996 | 0.0 | 0.08 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.44272 | 0.44272 | 0.44272 | 0.0 | 0.34 Other | | 0.06395 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813165907537, Press = 1.77803325234375 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13462.491 -13462.491 -13540.681 -13540.681 302.60241 302.60241 31296.684 31296.684 1535.113 1535.113 40000 -13465.918 -13465.918 -13543.612 -13543.612 300.68453 300.68453 31301.726 31301.726 727.85015 727.85015 Loop time of 127.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.437 hours/ns, 7.839 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 | 126.98 | 126.98 | 126.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10797 | 0.10797 | 0.10797 | 0.0 | 0.08 Output | 0.0001702 | 0.0001702 | 0.0001702 | 0.0 | 0.00 Modify | 0.42558 | 0.42558 | 0.42558 | 0.0 | 0.33 Other | | 0.06291 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837161874986, Press = 0.00105922694946186 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13465.918 -13465.918 -13543.612 -13543.612 300.68453 300.68453 31301.726 31301.726 727.85015 727.85015 41000 -13467.038 -13467.038 -13542.42 -13542.42 291.73762 291.73762 31320.985 31320.985 -766.57538 -766.57538 Loop time of 131.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.428 hours/ns, 7.625 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 | 130.53 | 130.53 | 130.53 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.08 Output | 0.0001694 | 0.0001694 | 0.0001694 | 0.0 | 0.00 Modify | 0.43844 | 0.43844 | 0.43844 | 0.0 | 0.33 Other | | 0.06422 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852897714246, Press = -0.145604385829311 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13467.038 -13467.038 -13542.42 -13542.42 291.73762 291.73762 31320.985 31320.985 -766.57538 -766.57538 42000 -13464.152 -13464.152 -13541.241 -13541.241 298.34147 298.34147 31333.235 31333.235 -1784.6262 -1784.6262 Loop time of 133.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.020 hours/ns, 7.503 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 | 132.65 | 132.65 | 132.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 0.08 Output | 0.00021557 | 0.00021557 | 0.00021557 | 0.0 | 0.00 Modify | 0.44575 | 0.44575 | 0.44575 | 0.0 | 0.33 Other | | 0.06444 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900927654293, Press = 0.772323104798044 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13464.152 -13464.152 -13541.241 -13541.241 298.34147 298.34147 31333.235 31333.235 -1784.6262 -1784.6262 43000 -13468.341 -13468.341 -13542.599 -13542.599 287.38595 287.38595 31290.126 31290.126 1727.9526 1727.9526 Loop time of 133.252 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.015 hours/ns, 7.505 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 | 132.62 | 132.62 | 132.62 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.08 Output | 0.00021559 | 0.00021559 | 0.00021559 | 0.0 | 0.00 Modify | 0.45118 | 0.45118 | 0.45118 | 0.0 | 0.34 Other | | 0.06559 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127982 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972692164855, Press = 1.53938043523082 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13468.341 -13468.341 -13542.599 -13542.599 287.38595 287.38595 31290.126 31290.126 1727.9526 1727.9526 44000 -13464.867 -13464.867 -13541.653 -13541.653 297.16833 297.16833 31276.51 31276.51 3218.1742 3218.1742 Loop time of 116.398 on 1 procs for 1000 steps with 2000 atoms Performance: 0.742 ns/day, 32.333 hours/ns, 8.591 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 | 115.87 | 115.87 | 115.87 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098463 | 0.098463 | 0.098463 | 0.0 | 0.08 Output | 0.00016942 | 0.00016942 | 0.00016942 | 0.0 | 0.00 Modify | 0.37206 | 0.37206 | 0.37206 | 0.0 | 0.32 Other | | 0.05875 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.98354806468, Press = -0.458620302338635 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13464.867 -13464.867 -13541.653 -13541.653 297.16833 297.16833 31276.51 31276.51 3218.1742 3218.1742 45000 -13467.693 -13467.693 -13542.505 -13542.505 289.52988 289.52988 31332.256 31332.256 -1604.8333 -1604.8333 Loop time of 128.988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.830 hours/ns, 7.753 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 | 128.38 | 128.38 | 128.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.08 Output | 0.00017042 | 0.00017042 | 0.00017042 | 0.0 | 0.00 Modify | 0.43214 | 0.43214 | 0.43214 | 0.0 | 0.34 Other | | 0.06392 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.027239569269, Press = -0.816579795243389 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13467.693 -13467.693 -13542.505 -13542.505 289.52988 289.52988 31332.256 31332.256 -1604.8333 -1604.8333 46000 -13463.509 -13463.509 -13540.438 -13540.438 297.72429 297.72429 31334.705 31334.705 -1494.3886 -1494.3886 Loop time of 132.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.812 hours/ns, 7.546 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.9 | 131.9 | 131.9 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.08 Output | 0.00021938 | 0.00021938 | 0.00021938 | 0.0 | 0.00 Modify | 0.44699 | 0.44699 | 0.44699 | 0.0 | 0.34 Other | | 0.06542 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091122394307, Press = 0.697801508134108 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13463.509 -13463.509 -13540.438 -13540.438 297.72429 297.72429 31334.705 31334.705 -1494.3886 -1494.3886 47000 -13465.379 -13465.379 -13540.82 -13540.82 291.96231 291.96231 31309.471 31309.471 721.20781 721.20781 Loop time of 131.457 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.516 hours/ns, 7.607 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 | 130.84 | 130.84 | 130.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10966 | 0.10966 | 0.10966 | 0.0 | 0.08 Output | 0.00017258 | 0.00017258 | 0.00017258 | 0.0 | 0.00 Modify | 0.44236 | 0.44236 | 0.44236 | 0.0 | 0.34 Other | | 0.06445 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.100181140603, Press = 0.788774752591182 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13465.379 -13465.379 -13540.82 -13540.82 291.96231 291.96231 31309.471 31309.471 721.20781 721.20781 48000 -13470.587 -13470.587 -13543.864 -13543.864 283.59203 283.59203 31288.893 31288.893 1746.0759 1746.0759 Loop time of 131.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.543 hours/ns, 7.601 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 | 130.94 | 130.94 | 130.94 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10975 | 0.10975 | 0.10975 | 0.0 | 0.08 Output | 0.0002731 | 0.0002731 | 0.0002731 | 0.0 | 0.00 Modify | 0.44318 | 0.44318 | 0.44318 | 0.0 | 0.34 Other | | 0.06452 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073622064801, Press = 0.227231246174065 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13470.587 -13470.587 -13543.864 -13543.864 283.59203 283.59203 31288.893 31288.893 1746.0759 1746.0759 49000 -13466.721 -13466.721 -13541.596 -13541.596 289.77191 289.77191 31333.503 31333.503 -1647.4418 -1647.4418 Loop time of 130.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.222 hours/ns, 7.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.79 | 129.79 | 129.79 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.08 Output | 0.00016817 | 0.00016817 | 0.00016817 | 0.0 | 0.00 Modify | 0.43569 | 0.43569 | 0.43569 | 0.0 | 0.33 Other | | 0.06351 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.035935515494, Press = -1.04054146954745 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13466.721 -13466.721 -13541.596 -13541.596 289.77191 289.77191 31333.503 31333.503 -1647.4418 -1647.4418 50000 -13467.954 -13467.954 -13543.312 -13543.312 291.64237 291.64237 31355.576 31355.576 -3766.0542 -3766.0542 Loop time of 127.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.460 hours/ns, 7.833 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 | 127.06 | 127.06 | 127.06 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 0.08 Output | 0.00017322 | 0.00017322 | 0.00017322 | 0.0 | 0.00 Modify | 0.42438 | 0.42438 | 0.42438 | 0.0 | 0.33 Other | | 0.06237 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.97960311136, Press = 0.748302295483089 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13467.954 -13467.954 -13543.312 -13543.312 291.64237 291.64237 31355.576 31355.576 -3766.0542 -3766.0542 51000 -13467.882 -13467.882 -13543.212 -13543.212 291.53333 291.53333 31299.412 31299.412 1024.0961 1024.0961 Loop time of 132.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.716 hours/ns, 7.566 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 | 131.56 | 131.56 | 131.56 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10971 | 0.10971 | 0.10971 | 0.0 | 0.08 Output | 0.00020126 | 0.00020126 | 0.00020126 | 0.0 | 0.00 Modify | 0.44298 | 0.44298 | 0.44298 | 0.0 | 0.34 Other | | 0.06469 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990379726715, Press = 1.21145179073 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13467.882 -13467.882 -13543.212 -13543.212 291.53333 291.53333 31299.412 31299.412 1024.0961 1024.0961 52000 -13464.345 -13464.345 -13541.534 -13541.534 298.72854 298.72854 31302.233 31302.233 1224.8955 1224.8955 Loop time of 131.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.593 hours/ns, 7.591 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 | 131.12 | 131.12 | 131.12 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 0.08 Output | 0.00016821 | 0.00016821 | 0.00016821 | 0.0 | 0.00 Modify | 0.44288 | 0.44288 | 0.44288 | 0.0 | 0.34 Other | | 0.0645 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.027568250296, Press = 0.321459698531368 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13464.345 -13464.345 -13541.534 -13541.534 298.72854 298.72854 31302.233 31302.233 1224.8955 1224.8955 53000 -13467.623 -13467.623 -13543.805 -13543.805 294.83347 294.83347 31322.153 31322.153 -850.66846 -850.66846 Loop time of 127.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.453 hours/ns, 7.835 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 | 127.04 | 127.04 | 127.04 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 0.08 Output | 0.00022541 | 0.00022541 | 0.00022541 | 0.0 | 0.00 Modify | 0.42282 | 0.42282 | 0.42282 | 0.0 | 0.33 Other | | 0.06384 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.023552417938, Press = 0.230724999193794 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13467.623 -13467.623 -13543.805 -13543.805 294.83347 294.83347 31322.153 31322.153 -850.66846 -850.66846 54000 -13465.294 -13465.294 -13541.655 -13541.655 295.52727 295.52727 31316.19 31316.19 -233.02948 -233.02948 Loop time of 133.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.145 hours/ns, 7.478 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 | 133.1 | 133.1 | 133.1 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.08 Output | 0.00022744 | 0.00022744 | 0.00022744 | 0.0 | 0.00 Modify | 0.4447 | 0.4447 | 0.4447 | 0.0 | 0.33 Other | | 0.06396 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990794963916, Press = 0.512990694861576 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13465.294 -13465.294 -13541.655 -13541.655 295.52727 295.52727 31316.19 31316.19 -233.02948 -233.02948 55000 -13471.999 -13471.999 -13545.657 -13545.657 285.0647 285.0647 31297.092 31297.092 849.07939 849.07939 Loop time of 123.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.702 ns/day, 34.209 hours/ns, 8.120 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 | 122.59 | 122.59 | 122.59 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 0.08 Output | 0.00017058 | 0.00017058 | 0.00017058 | 0.0 | 0.00 Modify | 0.40074 | 0.40074 | 0.40074 | 0.0 | 0.33 Other | | 0.06045 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949914048697, Press = 0.248110828760526 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13471.999 -13471.999 -13545.657 -13545.657 285.0647 285.0647 31297.092 31297.092 849.07939 849.07939 56000 -13466.554 -13466.554 -13543.808 -13543.808 298.98317 298.98317 31311.911 31311.911 8.6861622 8.6861622 Loop time of 114.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.795 hours/ns, 8.736 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 | 113.94 | 113.94 | 113.94 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098054 | 0.098054 | 0.098054 | 0.0 | 0.09 Output | 0.00021383 | 0.00021383 | 0.00021383 | 0.0 | 0.00 Modify | 0.36489 | 0.36489 | 0.36489 | 0.0 | 0.32 Other | | 0.05871 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93435730062, Press = -0.186372261504949 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13466.554 -13466.554 -13543.808 -13543.808 298.98317 298.98317 31311.911 31311.911 8.6861622 8.6861622 57000 -13462.445 -13462.445 -13538.198 -13538.198 293.17325 293.17325 31350.649 31350.649 -2561.1329 -2561.1329 Loop time of 120.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.717 ns/day, 33.493 hours/ns, 8.294 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 | 120.02 | 120.02 | 120.02 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10118 | 0.10118 | 0.10118 | 0.0 | 0.08 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.39104 | 0.39104 | 0.39104 | 0.0 | 0.32 Other | | 0.05984 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127984 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945316067454, Press = 0.0978023805801437 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13462.445 -13462.445 -13538.198 -13538.198 293.17325 293.17325 31350.649 31350.649 -2561.1329 -2561.1329 58000 -13466.61 -13466.61 -13543.154 -13543.154 296.2316 296.2316 31318.057 31318.057 -408.88312 -408.88312 Loop time of 126.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.098 hours/ns, 7.914 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 | 125.77 | 125.77 | 125.77 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 0.08 Output | 0.0002164 | 0.0002164 | 0.0002164 | 0.0 | 0.00 Modify | 0.41562 | 0.41562 | 0.41562 | 0.0 | 0.33 Other | | 0.06298 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.013654078587, Press = 1.51888482438679 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 = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 l/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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13477.38 -13477.38 -13547.366 -13547.366 270.85199 270.85199 31282.535 31282.535 1569.5948 1569.5948 59000 -13474.734 -13474.734 -13547.154 -13547.154 280.27312 280.27312 31299.371 31299.371 329.66231 329.66231 Loop time of 128.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.795 hours/ns, 7.760 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 | 128.26 | 128.26 | 128.26 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.08 Output | 0.00017284 | 0.00017284 | 0.00017284 | 0.0 | 0.00 Modify | 0.43177 | 0.43177 | 0.43177 | 0.0 | 0.34 Other | | 0.06427 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72742377037, Press = 1.0839334655638 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13474.734 -13474.734 -13547.154 -13547.154 280.27312 280.27312 31299.371 31299.371 329.66231 329.66231 60000 -13475.403 -13475.403 -13546.432 -13546.432 274.88952 274.88952 31313.187 31313.187 -832.76692 -832.76692 Loop time of 123.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.319 hours/ns, 8.094 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 | 122.98 | 122.98 | 122.98 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.08 Output | 0.00021457 | 0.00021457 | 0.00021457 | 0.0 | 0.00 Modify | 0.4042 | 0.4042 | 0.4042 | 0.0 | 0.33 Other | | 0.06251 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.740405536073, Press = 0.292460896683026 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13475.403 -13475.403 -13546.432 -13546.432 274.88952 274.88952 31313.187 31313.187 -832.76692 -832.76692 61000 -13474.22 -13474.22 -13546.414 -13546.414 279.39622 279.39622 31320.231 31320.231 -1366.8116 -1366.8116 Loop time of 130.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.353 hours/ns, 7.641 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 | 130.25 | 130.25 | 130.25 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10962 | 0.10962 | 0.10962 | 0.0 | 0.08 Output | 0.00017017 | 0.00017017 | 0.00017017 | 0.0 | 0.00 Modify | 0.44041 | 0.44041 | 0.44041 | 0.0 | 0.34 Other | | 0.06542 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.746499852715, Press = -0.00384329500482942 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 = 10 10 10 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 : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13474.22 -13474.22 -13546.414 -13546.414 279.39622 279.39622 31320.231 31320.231 -1366.8116 -1366.8116 62000 -13477.423 -13477.423 -13547.901 -13547.901 272.75461 272.75461 31321.105 31321.105 -1642.0227 -1642.0227 Loop time of 123.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.701 ns/day, 34.221 hours/ns, 8.117 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 | 122.63 | 122.63 | 122.63 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10387 | 0.10387 | 0.10387 | 0.0 | 0.08 Output | 0.00016916 | 0.00016916 | 0.00016916 | 0.0 | 0.00 Modify | 0.40293 | 0.40293 | 0.40293 | 0.0 | 0.33 Other | | 0.06218 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.804950337518, Press = -0.312815873583081 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 = 10 10 10 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 : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13477.423 -13477.423 -13547.901 -13547.901 272.75461 272.75461 31321.105 31321.105 -1642.0227 -1642.0227 63000 -13476.404 -13476.404 -13548.205 -13548.205 277.87716 277.87716 31328.981 31328.981 -2172.8355 -2172.8355 Loop time of 129.396 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.943 hours/ns, 7.728 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 | 128.79 | 128.79 | 128.79 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1078 | 0.1078 | 0.1078 | 0.0 | 0.08 Output | 0.00020603 | 0.00020603 | 0.00020603 | 0.0 | 0.00 Modify | 0.43153 | 0.43153 | 0.43153 | 0.0 | 0.33 Other | | 0.06405 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.798451742546, Press = -0.575092502817578 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 = 10 10 10 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 : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13476.404 -13476.404 -13548.205 -13548.205 277.87716 277.87716 31328.981 31328.981 -2172.8355 -2172.8355 64000 -13481.735 -13481.735 -13550.94 -13550.94 267.8313 267.8313 31347.922 31347.922 -4374.3484 -4374.3484 Loop time of 116.432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.742 ns/day, 32.342 hours/ns, 8.589 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 | 115.9 | 115.9 | 115.9 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097888 | 0.097888 | 0.097888 | 0.0 | 0.08 Output | 0.00017368 | 0.00017368 | 0.00017368 | 0.0 | 0.00 Modify | 0.37233 | 0.37233 | 0.37233 | 0.0 | 0.32 Other | | 0.05853 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789048132953, Press = -1.25205113338394 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 = 10 10 10 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 : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13481.735 -13481.735 -13550.94 -13550.94 267.8313 267.8313 31347.922 31347.922 -4374.3484 -4374.3484 65000 -13476.62 -13476.62 -13545.9 -13545.9 268.12135 268.12135 31341.875 31341.875 -3041.9943 -3041.9943 Loop time of 132.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.930 hours/ns, 7.522 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 | 132.33 | 132.33 | 132.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11006 | 0.11006 | 0.11006 | 0.0 | 0.08 Output | 0.00021711 | 0.00021711 | 0.00021711 | 0.0 | 0.00 Modify | 0.44618 | 0.44618 | 0.44618 | 0.0 | 0.34 Other | | 0.06588 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.750199399276, Press = -1.45391080258783 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 = 10 10 10 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 : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13476.62 -13476.62 -13545.9 -13545.9 268.12135 268.12135 31341.875 31341.875 -3041.9943 -3041.9943 66000 -13478.431 -13478.431 -13547.759 -13547.759 268.30377 268.30377 31312.01 31312.01 -877.51021 -877.51021 Loop time of 130.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.327 hours/ns, 7.647 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 | 130.16 | 130.16 | 130.16 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.08 Output | 0.00017138 | 0.00017138 | 0.00017138 | 0.0 | 0.00 Modify | 0.43901 | 0.43901 | 0.43901 | 0.0 | 0.34 Other | | 0.06492 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.7399879266, Press = -1.00045865647269 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 = 10 10 10 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 : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13478.431 -13478.431 -13547.759 -13547.759 268.30377 268.30377 31312.01 31312.01 -877.51021 -877.51021 67000 -13479.185 -13479.185 -13549.833 -13549.833 273.41389 273.41389 31295.799 31295.799 139.73744 139.73744 Loop time of 131.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.479 hours/ns, 7.615 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 | 130.71 | 130.71 | 130.71 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.08 Output | 0.00021781 | 0.00021781 | 0.00021781 | 0.0 | 0.00 Modify | 0.44127 | 0.44127 | 0.44127 | 0.0 | 0.34 Other | | 0.06559 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.709324232376, Press = -0.986163195956013 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 = 10 10 10 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 : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13479.185 -13479.185 -13549.833 -13549.833 273.41389 273.41389 31295.799 31295.799 139.73744 139.73744 68000 -13477.646 -13477.646 -13549.202 -13549.202 276.93059 276.93059 31288.583 31288.583 1006.8588 1006.8588 Loop time of 132.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.775 hours/ns, 7.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.77 | 131.77 | 131.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.08 Output | 0.00017136 | 0.00017136 | 0.00017136 | 0.0 | 0.00 Modify | 0.44712 | 0.44712 | 0.44712 | 0.0 | 0.34 Other | | 0.06556 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.727545196362, Press = -0.753131705281867 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 = 10 10 10 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 : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13477.646 -13477.646 -13549.202 -13549.202 276.93059 276.93059 31288.583 31288.583 1006.8588 1006.8588 69000 -13479.351 -13479.351 -13549.077 -13549.077 269.8459 269.8459 31278.991 31278.991 1684.5037 1684.5037 Loop time of 120.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.716 ns/day, 33.507 hours/ns, 8.290 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 | 120.07 | 120.07 | 120.07 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10105 | 0.10105 | 0.10105 | 0.0 | 0.08 Output | 0.00047936 | 0.00047936 | 0.00047936 | 0.0 | 0.00 Modify | 0.39184 | 0.39184 | 0.39184 | 0.0 | 0.32 Other | | 0.06211 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.722926092778, Press = -0.438769828758299 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 = 10 10 10 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 : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13479.351 -13479.351 -13549.077 -13549.077 269.8459 269.8459 31278.991 31278.991 1684.5037 1684.5037 70000 -13475.47 -13475.47 -13546.936 -13546.936 276.58044 276.58044 31259.367 31259.367 3773.7174 3773.7174 Loop time of 114.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.791 hours/ns, 8.738 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 | 113.93 | 113.93 | 113.93 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09828 | 0.09828 | 0.09828 | 0.0 | 0.09 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.36392 | 0.36392 | 0.36392 | 0.0 | 0.32 Other | | 0.05876 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.704127106554, Press = 0.0195820530340083 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 = 10 10 10 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 : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13475.47 -13475.47 -13546.936 -13546.936 276.58044 276.58044 31259.367 31259.367 3773.7174 3773.7174 71000 -13477.05 -13477.05 -13549.44 -13549.44 280.15534 280.15534 31258.541 31258.541 3467.1982 3467.1982 Loop time of 119.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.091 hours/ns, 8.394 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 | 118.58 | 118.58 | 118.58 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 0.09 Output | 0.00021881 | 0.00021881 | 0.00021881 | 0.0 | 0.00 Modify | 0.38522 | 0.38522 | 0.38522 | 0.0 | 0.32 Other | | 0.06173 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711715688752, Press = 0.601137619580544 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 = 10 10 10 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 : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13477.05 -13477.05 -13549.44 -13549.44 280.15534 280.15534 31258.541 31258.541 3467.1982 3467.1982 72000 -13477.619 -13477.619 -13547.301 -13547.301 269.67654 269.67654 31285.422 31285.422 1373.5963 1373.5963 Loop time of 132.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.854 hours/ns, 7.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.05 | 132.05 | 132.05 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.08 Output | 0.00023425 | 0.00023425 | 0.00023425 | 0.0 | 0.00 Modify | 0.443 | 0.443 | 0.443 | 0.0 | 0.33 Other | | 0.06618 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.762205778513, Press = 0.339320541668598 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 = 10 10 10 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 : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13477.619 -13477.619 -13547.301 -13547.301 269.67654 269.67654 31285.422 31285.422 1373.5963 1373.5963 73000 -13474.381 -13474.381 -13547.271 -13547.271 282.09325 282.09325 31306.002 31306.002 -394.70378 -394.70378 Loop time of 131.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.478 hours/ns, 7.615 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 | 130.7 | 130.7 | 130.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.08 Output | 0.00017065 | 0.00017065 | 0.00017065 | 0.0 | 0.00 Modify | 0.44195 | 0.44195 | 0.44195 | 0.0 | 0.34 Other | | 0.06549 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.784285188572, Press = 0.335821426728046 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 = 10 10 10 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 : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13474.381 -13474.381 -13547.271 -13547.271 282.09325 282.09325 31306.002 31306.002 -394.70378 -394.70378 74000 -13478.837 -13478.837 -13550.399 -13550.399 276.95395 276.95395 31309.145 31309.145 -1057.4235 -1057.4235 Loop time of 130.456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.238 hours/ns, 7.665 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 | 129.85 | 129.85 | 129.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10753 | 0.10753 | 0.10753 | 0.0 | 0.08 Output | 0.00024064 | 0.00024064 | 0.00024064 | 0.0 | 0.00 Modify | 0.43632 | 0.43632 | 0.43632 | 0.0 | 0.33 Other | | 0.06488 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.822225571751, Press = 0.230027644603124 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 = 10 10 10 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 : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13478.837 -13478.837 -13550.399 -13550.399 276.95395 276.95395 31309.145 31309.145 -1057.4235 -1057.4235 75000 -13477.728 -13477.728 -13547.945 -13547.945 271.7459 271.7459 31325.135 31325.135 -1934.0512 -1934.0512 Loop time of 125.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.841 hours/ns, 7.973 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 | 124.84 | 124.84 | 124.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 0.08 Output | 0.00021238 | 0.00021238 | 0.00021238 | 0.0 | 0.00 Modify | 0.41615 | 0.41615 | 0.41615 | 0.0 | 0.33 Other | | 0.06348 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844324084107, Press = 0.119747600248309 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 = 10 10 10 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 : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13477.728 -13477.728 -13547.945 -13547.945 271.7459 271.7459 31325.135 31325.135 -1934.0512 -1934.0512 76000 -13474.188 -13474.188 -13545.125 -13545.125 274.53327 274.53327 31366.082 31366.082 -5180.2005 -5180.2005 Loop time of 128.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.764 hours/ns, 7.767 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 | 128.15 | 128.15 | 128.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 0.08 Output | 0.0002182 | 0.0002182 | 0.0002182 | 0.0 | 0.00 Modify | 0.42741 | 0.42741 | 0.42741 | 0.0 | 0.33 Other | | 0.06477 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84763530142, Press = -0.0467107914274953 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 = 10 10 10 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 : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13474.188 -13474.188 -13545.125 -13545.125 274.53327 274.53327 31366.082 31366.082 -5180.2005 -5180.2005 77000 -13478.588 -13478.588 -13548.476 -13548.476 270.4731 270.4731 31327.732 31327.732 -2406.3723 -2406.3723 Loop time of 130.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.377 hours/ns, 7.636 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 | 130.34 | 130.34 | 130.34 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.08 Output | 0.00026168 | 0.00026168 | 0.00026168 | 0.0 | 0.00 Modify | 0.44043 | 0.44043 | 0.44043 | 0.0 | 0.34 Other | | 0.06499 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8759157249, Press = -0.453356573998677 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 = 10 10 10 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 : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13478.588 -13478.588 -13548.476 -13548.476 270.4731 270.4731 31327.732 31327.732 -2406.3723 -2406.3723 78000 -13476.132 -13476.132 -13546.785 -13546.785 273.43406 273.43406 31314.88 31314.88 -910.77925 -910.77925 Loop time of 129.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.895 hours/ns, 7.739 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 | 128.61 | 128.61 | 128.61 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.08 Output | 0.00016764 | 0.00016764 | 0.00016764 | 0.0 | 0.00 Modify | 0.43489 | 0.43489 | 0.43489 | 0.0 | 0.34 Other | | 0.06601 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889590650936, Press = -0.559698212300051 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 = 10 10 10 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 : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13476.132 -13476.132 -13546.785 -13546.785 273.43406 273.43406 31314.88 31314.88 -910.77925 -910.77925 79000 -13481.521 -13481.521 -13550.368 -13550.368 266.44795 266.44795 31297.597 31297.597 -58.251546 -58.251546 Loop time of 126.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.240 hours/ns, 7.882 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 | 126.27 | 126.27 | 126.27 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.08 Output | 0.0001705 | 0.0001705 | 0.0001705 | 0.0 | 0.00 Modify | 0.42465 | 0.42465 | 0.42465 | 0.0 | 0.33 Other | | 0.0644 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881913013715, Press = -0.678968191345242 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 = 10 10 10 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 : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13481.521 -13481.521 -13550.368 -13550.368 266.44795 266.44795 31297.597 31297.597 -58.251546 -58.251546 80000 -13476.836 -13476.836 -13546.735 -13546.735 270.5151 270.5151 31288.443 31288.443 1010.0456 1010.0456 Loop time of 118.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.728 ns/day, 32.984 hours/ns, 8.422 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 | 118.2 | 118.2 | 118.2 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.08 Output | 0.00016768 | 0.00016768 | 0.00016768 | 0.0 | 0.00 Modify | 0.38196 | 0.38196 | 0.38196 | 0.0 | 0.32 Other | | 0.05987 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868415653238, Press = -0.697021261458732 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 = 10 10 10 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 : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13476.836 -13476.836 -13546.735 -13546.735 270.5151 270.5151 31288.443 31288.443 1010.0456 1010.0456 81000 -13477.495 -13477.495 -13548.678 -13548.678 275.48832 275.48832 31259.516 31259.516 3172.6217 3172.6217 Loop time of 114.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.807 hours/ns, 8.733 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 | 113.99 | 113.99 | 113.99 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097095 | 0.097095 | 0.097095 | 0.0 | 0.08 Output | 0.00020903 | 0.00020903 | 0.00020903 | 0.0 | 0.00 Modify | 0.36373 | 0.36373 | 0.36373 | 0.0 | 0.32 Other | | 0.05817 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839235751283, Press = -0.856139108617214 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 = 10 10 10 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 : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13477.495 -13477.495 -13548.678 -13548.678 275.48832 275.48832 31259.516 31259.516 3172.6217 3172.6217 82000 -13478.194 -13478.194 -13548.773 -13548.773 273.14499 273.14499 31262.461 31262.461 3014.2723 3014.2723 Loop time of 113.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.646 hours/ns, 8.778 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 | 113.41 | 113.41 | 113.41 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097237 | 0.097237 | 0.097237 | 0.0 | 0.09 Output | 0.00016864 | 0.00016864 | 0.00016864 | 0.0 | 0.00 Modify | 0.36035 | 0.36035 | 0.36035 | 0.0 | 0.32 Other | | 0.05796 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855646513384, Press = -0.442463709573984 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 = 10 10 10 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 : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13478.194 -13478.194 -13548.773 -13548.773 273.14499 273.14499 31262.461 31262.461 3014.2723 3014.2723 83000 -13474.152 -13474.152 -13546.88 -13546.88 281.46552 281.46552 31283.34 31283.34 1595.1794 1595.1794 Loop time of 113.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.581 hours/ns, 8.796 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 | 113.18 | 113.18 | 113.18 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09673 | 0.09673 | 0.09673 | 0.0 | 0.09 Output | 0.00016966 | 0.00016966 | 0.00016966 | 0.0 | 0.00 Modify | 0.35981 | 0.35981 | 0.35981 | 0.0 | 0.32 Other | | 0.05756 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886496071719, Press = -0.0112581850531607 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 = 10 10 10 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 : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13474.152 -13474.152 -13546.88 -13546.88 281.46552 281.46552 31283.34 31283.34 1595.1794 1595.1794 84000 -13478.376 -13478.376 -13549.212 -13549.212 274.14051 274.14051 31281.982 31281.982 1275.0415 1275.0415 Loop time of 123.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.263 hours/ns, 8.107 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 | 122.77 | 122.77 | 122.77 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10461 | 0.10461 | 0.10461 | 0.0 | 0.08 Output | 0.00017088 | 0.00017088 | 0.00017088 | 0.0 | 0.00 Modify | 0.40402 | 0.40402 | 0.40402 | 0.0 | 0.33 Other | | 0.06227 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909845148795, Press = 0.20841211452764 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 = 10 10 10 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 : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13478.376 -13478.376 -13549.212 -13549.212 274.14051 274.14051 31281.982 31281.982 1275.0415 1275.0415 85000 -13478.901 -13478.901 -13548.567 -13548.567 269.6157 269.6157 31277.331 31277.331 1816.2903 1816.2903 Loop time of 131.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.565 hours/ns, 7.597 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.01 | 131.01 | 131.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.08 Output | 0.00021977 | 0.00021977 | 0.00021977 | 0.0 | 0.00 Modify | 0.44274 | 0.44274 | 0.44274 | 0.0 | 0.34 Other | | 0.06587 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928645977593, Press = 0.327853912645193 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 = 10 10 10 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 : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13478.901 -13478.901 -13548.567 -13548.567 269.6157 269.6157 31277.331 31277.331 1816.2903 1816.2903 86000 -13479.823 -13479.823 -13548.264 -13548.264 264.87459 264.87459 31270.985 31270.985 2375.1398 2375.1398 Loop time of 128.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.823 hours/ns, 7.754 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 | 128.36 | 128.36 | 128.36 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.08 Output | 0.00016686 | 0.00016686 | 0.00016686 | 0.0 | 0.00 Modify | 0.4302 | 0.4302 | 0.4302 | 0.0 | 0.33 Other | | 0.0654 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923912761441, Press = 0.834218936004642 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 = 10 10 10 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 : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13479.823 -13479.823 -13548.264 -13548.264 264.87459 264.87459 31270.985 31270.985 2375.1398 2375.1398 87000 -13475.133 -13475.133 -13547.182 -13547.182 278.83853 278.83853 31300.661 31300.661 292.20379 292.20379 Loop time of 126.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.170 hours/ns, 7.898 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 | 126.02 | 126.02 | 126.02 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.08 Output | 0.0002809 | 0.0002809 | 0.0002809 | 0.0 | 0.00 Modify | 0.42085 | 0.42085 | 0.42085 | 0.0 | 0.33 Other | | 0.06484 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912646751039, Press = 0.40994159920363 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 = 10 10 10 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 : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13475.133 -13475.133 -13547.182 -13547.182 278.83853 278.83853 31300.661 31300.661 292.20379 292.20379 88000 -13480.81 -13480.81 -13550.662 -13550.662 270.3361 270.3361 31307.452 31307.452 -1008.3154 -1008.3154 Loop time of 127.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.307 hours/ns, 7.868 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 | 126.51 | 126.51 | 126.51 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.08 Output | 0.00016939 | 0.00016939 | 0.00016939 | 0.0 | 0.00 Modify | 0.42136 | 0.42136 | 0.42136 | 0.0 | 0.33 Other | | 0.06422 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888027254616, Press = 0.0715308508644977 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 = 10 10 10 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 : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13480.81 -13480.81 -13550.662 -13550.662 270.3361 270.3361 31307.452 31307.452 -1008.3154 -1008.3154 89000 -13476.126 -13476.126 -13547.826 -13547.826 277.48395 277.48395 31323.77 31323.77 -1923.2191 -1923.2191 Loop time of 119.885 on 1 procs for 1000 steps with 2000 atoms Performance: 0.721 ns/day, 33.301 hours/ns, 8.341 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 | 119.33 | 119.33 | 119.33 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10277 | 0.10277 | 0.10277 | 0.0 | 0.09 Output | 0.0001684 | 0.0001684 | 0.0001684 | 0.0 | 0.00 Modify | 0.38998 | 0.38998 | 0.38998 | 0.0 | 0.33 Other | | 0.06148 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885649322857, Press = 0.0321299066617429 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 = 10 10 10 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 : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13476.126 -13476.126 -13547.826 -13547.826 277.48395 277.48395 31323.77 31323.77 -1923.2191 -1923.2191 90000 -13479.866 -13479.866 -13548.679 -13548.679 266.31013 266.31013 31334.177 31334.177 -2945.9904 -2945.9904 Loop time of 128.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.800 hours/ns, 7.759 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 | 128.28 | 128.28 | 128.28 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 0.08 Output | 0.00025613 | 0.00025613 | 0.00025613 | 0.0 | 0.00 Modify | 0.42525 | 0.42525 | 0.42525 | 0.0 | 0.33 Other | | 0.06371 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867533347193, Press = -0.124048833126582 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 = 10 10 10 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 : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13479.866 -13479.866 -13548.679 -13548.679 266.31013 266.31013 31334.177 31334.177 -2945.9904 -2945.9904 91000 -13476.562 -13476.562 -13547.264 -13547.264 273.62614 273.62614 31361.395 31361.395 -5043.7151 -5043.7151 Loop time of 127.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.447 hours/ns, 7.836 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 | 127.01 | 127.01 | 127.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 0.08 Output | 0.00021797 | 0.00021797 | 0.00021797 | 0.0 | 0.00 Modify | 0.42338 | 0.42338 | 0.42338 | 0.0 | 0.33 Other | | 0.06441 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845418452881, Press = -0.438820633387069 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 = 10 10 10 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 : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13476.562 -13476.562 -13547.264 -13547.264 273.62614 273.62614 31361.395 31361.395 -5043.7151 -5043.7151 92000 -13478.766 -13478.766 -13546.678 -13546.678 262.82647 262.82647 31326.516 31326.516 -2230.3501 -2230.3501 Loop time of 130.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.364 hours/ns, 7.639 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 | 130.3 | 130.3 | 130.3 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.08 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.43894 | 0.43894 | 0.43894 | 0.0 | 0.34 Other | | 0.06542 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.851570483011, Press = -0.456831333861438 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 = 10 10 10 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 : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13478.766 -13478.766 -13546.678 -13546.678 262.82647 262.82647 31326.516 31326.516 -2230.3501 -2230.3501 93000 -13476.289 -13476.289 -13547.235 -13547.235 274.56688 274.56688 31308.288 31308.288 -619.0789 -619.0789 Loop time of 133.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.197 hours/ns, 7.468 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 | 133.28 | 133.28 | 133.28 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.08 Output | 0.00021416 | 0.00021416 | 0.00021416 | 0.0 | 0.00 Modify | 0.44912 | 0.44912 | 0.44912 | 0.0 | 0.34 Other | | 0.06573 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880400140387, Press = -0.213835460950129 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 = 10 10 10 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 : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13476.289 -13476.289 -13547.235 -13547.235 274.56688 274.56688 31308.288 31308.288 -619.0789 -619.0789 94000 -13477.123 -13477.123 -13547.125 -13547.125 270.91185 270.91185 31300.733 31300.733 112.48923 112.48923 Loop time of 130.077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.132 hours/ns, 7.688 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 | 129.47 | 129.47 | 129.47 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.08 Output | 0.00021837 | 0.00021837 | 0.00021837 | 0.0 | 0.00 Modify | 0.43326 | 0.43326 | 0.43326 | 0.0 | 0.33 Other | | 0.06481 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885404258987, Press = -0.240204823304921 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 = 10 10 10 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 : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13477.123 -13477.123 -13547.125 -13547.125 270.91185 270.91185 31300.733 31300.733 112.48923 112.48923 95000 -13481.659 -13481.659 -13549.725 -13549.725 263.42335 263.42335 31284.176 31284.176 1077.9419 1077.9419 Loop time of 131.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.443 hours/ns, 7.622 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 | 130.58 | 130.58 | 130.58 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 0.08 Output | 0.00023167 | 0.00023167 | 0.00023167 | 0.0 | 0.00 Modify | 0.4395 | 0.4395 | 0.4395 | 0.0 | 0.33 Other | | 0.06599 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869744697923, Press = -0.251860086755471 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 = 10 10 10 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 : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13481.659 -13481.659 -13549.725 -13549.725 263.42335 263.42335 31284.176 31284.176 1077.9419 1077.9419 96000 -13476.564 -13476.564 -13545.563 -13545.563 267.0308 267.0308 31265.822 31265.822 3220.7758 3220.7758 Loop time of 132.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.936 hours/ns, 7.521 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 | 132.34 | 132.34 | 132.34 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.08 Output | 0.00021149 | 0.00021149 | 0.00021149 | 0.0 | 0.00 Modify | 0.44837 | 0.44837 | 0.44837 | 0.0 | 0.34 Other | | 0.06674 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858411139773, Press = -0.155020331738912 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 = 10 10 10 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 : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13476.564 -13476.564 -13545.563 -13545.563 267.0308 267.0308 31265.822 31265.822 3220.7758 3220.7758 97000 -13479.945 -13479.945 -13548.753 -13548.753 266.29349 266.29349 31257.17 31257.17 3713.1413 3713.1413 Loop time of 133.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.984 hours/ns, 7.511 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 | 132.52 | 132.52 | 132.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 0.08 Output | 0.00021972 | 0.00021972 | 0.00021972 | 0.0 | 0.00 Modify | 0.4458 | 0.4458 | 0.4458 | 0.0 | 0.33 Other | | 0.06617 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84249684431, Press = 0.175834495171699 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 = 10 10 10 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 : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13479.945 -13479.945 -13548.753 -13548.753 266.29349 266.29349 31257.17 31257.17 3713.1413 3713.1413 98000 -13476.601 -13476.601 -13547.088 -13547.088 272.7903 272.7903 31275.844 31275.844 2272.2768 2272.2768 Loop time of 117.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.733 ns/day, 32.750 hours/ns, 8.482 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 | 117.36 | 117.36 | 117.36 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09941 | 0.09941 | 0.09941 | 0.0 | 0.08 Output | 0.00016865 | 0.00016865 | 0.00016865 | 0.0 | 0.00 Modify | 0.38129 | 0.38129 | 0.38129 | 0.0 | 0.32 Other | | 0.06168 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84130923456, Press = 0.264946314261148 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 = 10 10 10 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 : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13476.601 -13476.601 -13547.088 -13547.088 272.7903 272.7903 31275.844 31275.844 2272.2768 2272.2768 99000 -13478.472 -13478.472 -13548.888 -13548.888 272.52004 272.52004 31283.774 31283.774 1294.512 1294.512 Loop time of 119.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.201 hours/ns, 8.367 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 | 118.98 | 118.98 | 118.98 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.08 Output | 0.00016792 | 0.00016792 | 0.00016792 | 0.0 | 0.00 Modify | 0.38584 | 0.38584 | 0.38584 | 0.0 | 0.32 Other | | 0.06132 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.847749329746, Press = 0.12639397920577 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 = 10 10 10 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 : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13478.472 -13478.472 -13548.888 -13548.888 272.52004 272.52004 31283.774 31283.774 1294.512 1294.512 100000 -13478.037 -13478.037 -13548.717 -13548.717 273.54 273.54 31291.991 31291.991 584.91463 584.91463 Loop time of 126.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.270 hours/ns, 7.876 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 | 126.38 | 126.38 | 126.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.08 Output | 0.00059201 | 0.00059201 | 0.00059201 | 0.0 | 0.00 Modify | 0.42099 | 0.42099 | 0.42099 | 0.0 | 0.33 Other | | 0.06388 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855102867092, Press = 0.0720442584881425 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 = 10 10 10 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 : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13478.037 -13478.037 -13548.717 -13548.717 273.54 273.54 31291.991 31291.991 584.91463 584.91463 101000 -13481.358 -13481.358 -13551.051 -13551.051 269.71921 269.71921 31292.696 31292.696 214.35154 214.35154 Loop time of 130.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.294 hours/ns, 7.654 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 | 130.04 | 130.04 | 130.04 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.08 Output | 0.00021594 | 0.00021594 | 0.00021594 | 0.0 | 0.00 Modify | 0.43984 | 0.43984 | 0.43984 | 0.0 | 0.34 Other | | 0.06611 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856292585873, Press = -0.0401676001102631 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 = 10 10 10 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 : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13481.358 -13481.358 -13551.051 -13551.051 269.71921 269.71921 31292.696 31292.696 214.35154 214.35154 102000 -13476.92 -13476.92 -13545.896 -13545.896 266.94279 266.94279 31295.964 31295.964 709.28727 709.28727 Loop time of 121.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.712 ns/day, 33.696 hours/ns, 8.244 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 | 120.74 | 120.74 | 120.74 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.08 Output | 0.00017075 | 0.00017075 | 0.00017075 | 0.0 | 0.00 Modify | 0.39526 | 0.39526 | 0.39526 | 0.0 | 0.33 Other | | 0.06151 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833576061784, Press = -0.0576726449755553 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 = 10 10 10 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 : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13476.92 -13476.92 -13545.896 -13545.896 266.94279 266.94279 31295.964 31295.964 709.28727 709.28727 103000 -13481.253 -13481.253 -13550.213 -13550.213 266.88185 266.88185 31288.08 31288.08 684.8864 684.8864 Loop time of 128.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.595 hours/ns, 7.804 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 | 127.54 | 127.54 | 127.54 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.08 Output | 0.00023286 | 0.00023286 | 0.00023286 | 0.0 | 0.00 Modify | 0.4262 | 0.4262 | 0.4262 | 0.0 | 0.33 Other | | 0.06463 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818378666355, Press = -0.174174723140773 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 = 10 10 10 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 : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13481.253 -13481.253 -13550.213 -13550.213 266.88185 266.88185 31288.08 31288.08 684.8864 684.8864 104000 -13476.758 -13476.758 -13548.794 -13548.794 278.78809 278.78809 31266.008 31266.008 2774.016 2774.016 Loop time of 132.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.810 hours/ns, 7.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.9 | 131.9 | 131.9 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10971 | 0.10971 | 0.10971 | 0.0 | 0.08 Output | 0.00016685 | 0.00016685 | 0.00016685 | 0.0 | 0.00 Modify | 0.44439 | 0.44439 | 0.44439 | 0.0 | 0.34 Other | | 0.06559 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805185633537, Press = -0.242030014713737 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 = 10 10 10 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 : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13476.758 -13476.758 -13548.794 -13548.794 278.78809 278.78809 31266.008 31266.008 2774.016 2774.016 105000 -13480.733 -13480.733 -13550.393 -13550.393 269.59268 269.59268 31250.394 31250.394 3685.9902 3685.9902 Loop time of 124.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.693 ns/day, 34.631 hours/ns, 8.021 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 | 124.09 | 124.09 | 124.09 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.08 Output | 0.0001685 | 0.0001685 | 0.0001685 | 0.0 | 0.00 Modify | 0.41147 | 0.41147 | 0.41147 | 0.0 | 0.33 Other | | 0.06211 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.783661284159, Press = 0.0764741434498035 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 = 10 10 10 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 : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13480.733 -13480.733 -13550.393 -13550.393 269.59268 269.59268 31250.394 31250.394 3685.9902 3685.9902 106000 -13477.898 -13477.898 -13547.577 -13547.577 269.66265 269.66265 31272.126 31272.126 2381.5776 2381.5776 Loop time of 122.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.703 ns/day, 34.115 hours/ns, 8.142 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 | 122.24 | 122.24 | 122.24 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 0.09 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.40829 | 0.40829 | 0.40829 | 0.0 | 0.33 Other | | 0.06309 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.77462750319, Press = 0.25912602309162 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 = 10 10 10 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 : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13477.898 -13477.898 -13547.577 -13547.577 269.66265 269.66265 31272.126 31272.126 2381.5776 2381.5776 107000 -13474.952 -13474.952 -13544.532 -13544.532 269.28213 269.28213 31290.54 31290.54 1276.3759 1276.3759 Loop time of 127.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.676 ns/day, 35.523 hours/ns, 7.820 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 | 127.28 | 127.28 | 127.28 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.08 Output | 0.00017072 | 0.00017072 | 0.00017072 | 0.0 | 0.00 Modify | 0.43008 | 0.43008 | 0.43008 | 0.0 | 0.34 Other | | 0.06521 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786049091236, Press = 0.279211718232058 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 = 10 10 10 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 : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13474.952 -13474.952 -13544.532 -13544.532 269.28213 269.28213 31290.54 31290.54 1276.3759 1276.3759 108000 -13477.739 -13477.739 -13545.346 -13545.346 261.64552 261.64552 31298.184 31298.184 382.23497 382.23497 Loop time of 133.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.057 hours/ns, 7.496 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 | 132.78 | 132.78 | 132.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.08 Output | 0.0002242 | 0.0002242 | 0.0002242 | 0.0 | 0.00 Modify | 0.44784 | 0.44784 | 0.44784 | 0.0 | 0.34 Other | | 0.06573 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789497523632, Press = 0.20857878514001 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 = 10 10 10 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 : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13477.739 -13477.739 -13545.346 -13545.346 261.64552 261.64552 31298.184 31298.184 382.23497 382.23497 109000 -13475.364 -13475.364 -13545.464 -13545.464 271.29454 271.29454 31306.148 31306.148 -56.080365 -56.080365 Loop time of 128.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.677 hours/ns, 7.786 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 | 127.83 | 127.83 | 127.83 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.08 Output | 0.00016997 | 0.00016997 | 0.00016997 | 0.0 | 0.00 Modify | 0.4296 | 0.4296 | 0.4296 | 0.0 | 0.33 Other | | 0.06466 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817297577476, Press = 0.0467289670387872 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 = 10 10 10 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 : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13475.364 -13475.364 -13545.464 -13545.464 271.29454 271.29454 31306.148 31306.148 -56.080365 -56.080365 110000 -13479.607 -13479.607 -13549.322 -13549.322 269.80674 269.80674 31302.797 31302.797 -289.95996 -289.95996 Loop time of 129.585 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.996 hours/ns, 7.717 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 | 128.98 | 128.98 | 128.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.08 Output | 0.00016878 | 0.00016878 | 0.00016878 | 0.0 | 0.00 Modify | 0.43423 | 0.43423 | 0.43423 | 0.0 | 0.34 Other | | 0.06483 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814499724443, Press = -0.0879312809948695 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 = 10 10 10 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 : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13479.607 -13479.607 -13549.322 -13549.322 269.80674 269.80674 31302.797 31302.797 -289.95996 -289.95996 111000 -13476.377 -13476.377 -13547.471 -13547.471 275.14316 275.14316 31302.014 31302.014 -47.730826 -47.730826 Loop time of 126.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.685 ns/day, 35.045 hours/ns, 7.926 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 | 125.58 | 125.58 | 125.58 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.08 Output | 0.00026216 | 0.00026216 | 0.00026216 | 0.0 | 0.00 Modify | 0.4136 | 0.4136 | 0.4136 | 0.0 | 0.33 Other | | 0.06376 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.810598859561, Press = -0.139154912453848 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 = 10 10 10 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 : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13476.377 -13476.377 -13547.471 -13547.471 275.14316 275.14316 31302.014 31302.014 -47.730826 -47.730826 112000 -13478.195 -13478.195 -13549.316 -13549.316 275.24395 275.24395 31302.282 31302.282 -312.49501 -312.49501 Loop time of 126.295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.082 hours/ns, 7.918 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 | 125.7 | 125.7 | 125.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.08 Output | 0.0001667 | 0.0001667 | 0.0001667 | 0.0 | 0.00 Modify | 0.42019 | 0.42019 | 0.42019 | 0.0 | 0.33 Other | | 0.0643 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.784666820684, Press = -0.132226435903645 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 = 10 10 10 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 : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13478.195 -13478.195 -13549.316 -13549.316 275.24395 275.24395 31302.282 31302.282 -312.49501 -312.49501 113000 -13476.121 -13476.121 -13545.956 -13545.956 270.27097 270.27097 31299.689 31299.689 344.59999 344.59999 Loop time of 131.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.540 hours/ns, 7.602 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 | 130.93 | 130.93 | 130.93 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.08 Output | 0.00016996 | 0.00016996 | 0.00016996 | 0.0 | 0.00 Modify | 0.44021 | 0.44021 | 0.44021 | 0.0 | 0.33 Other | | 0.06487 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788638854071, Press = -0.279180855852602 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 = 10 10 10 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 : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13476.121 -13476.121 -13545.956 -13545.956 270.27097 270.27097 31299.689 31299.689 344.59999 344.59999 114000 -13477.517 -13477.517 -13548.927 -13548.927 276.36389 276.36389 31300.141 31300.141 13.165795 13.165795 Loop time of 133.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.156 hours/ns, 7.476 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 | 133.14 | 133.14 | 133.14 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11154 | 0.11154 | 0.11154 | 0.0 | 0.08 Output | 0.00020458 | 0.00020458 | 0.00020458 | 0.0 | 0.00 Modify | 0.44751 | 0.44751 | 0.44751 | 0.0 | 0.33 Other | | 0.06515 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802105325025, Press = -0.452944512043594 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 = 10 10 10 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 : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13477.517 -13477.517 -13548.927 -13548.927 276.36389 276.36389 31300.141 31300.141 13.165795 13.165795 115000 -13476.646 -13476.646 -13548.803 -13548.803 279.25398 279.25398 31285.045 31285.045 1275.6703 1275.6703 Loop time of 129.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.838 hours/ns, 7.751 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 | 128.41 | 128.41 | 128.41 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.08 Output | 0.00016899 | 0.00016899 | 0.00016899 | 0.0 | 0.00 Modify | 0.43365 | 0.43365 | 0.43365 | 0.0 | 0.34 Other | | 0.06551 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8319741551, Press = -0.623479225210439 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 = 10 10 10 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 : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13476.646 -13476.646 -13548.803 -13548.803 279.25398 279.25398 31285.045 31285.045 1275.6703 1275.6703 116000 -13478.414 -13478.414 -13547.645 -13547.645 267.92866 267.92866 31271.595 31271.595 2465.391 2465.391 Loop time of 130.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.274 hours/ns, 7.658 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 | 129.98 | 129.98 | 129.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.08 Output | 0.00021872 | 0.00021872 | 0.00021872 | 0.0 | 0.00 Modify | 0.43537 | 0.43537 | 0.43537 | 0.0 | 0.33 Other | | 0.065 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.83210136629, Press = -0.49742798272514 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 = 10 10 10 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 : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13478.414 -13478.414 -13547.645 -13547.645 267.92866 267.92866 31271.595 31271.595 2465.391 2465.391 117000 -13477.361 -13477.361 -13548.397 -13548.397 274.91732 274.91732 31284.996 31284.996 1240.9357 1240.9357 Loop time of 117.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.735 ns/day, 32.633 hours/ns, 8.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.94 | 116.94 | 116.94 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 0.09 Output | 0.00016979 | 0.00016979 | 0.00016979 | 0.0 | 0.00 Modify | 0.3785 | 0.3785 | 0.3785 | 0.0 | 0.32 Other | | 0.06001 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.836077477649, Press = -0.211160819032581 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 = 10 10 10 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 : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13477.361 -13477.361 -13548.397 -13548.397 274.91732 274.91732 31284.996 31284.996 1240.9357 1240.9357 118000 -13477.118 -13477.118 -13549.102 -13549.102 278.58548 278.58548 31290.916 31290.916 744.56014 744.56014 Loop time of 127.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.675 ns/day, 35.533 hours/ns, 7.817 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 | 127.33 | 127.33 | 127.33 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10688 | 0.10688 | 0.10688 | 0.0 | 0.08 Output | 0.00017026 | 0.00017026 | 0.00017026 | 0.0 | 0.00 Modify | 0.42188 | 0.42188 | 0.42188 | 0.0 | 0.33 Other | | 0.06424 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830972496092, Press = -0.0171454795611764 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 = 10 10 10 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 : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13477.118 -13477.118 -13549.102 -13549.102 278.58548 278.58548 31290.916 31290.916 744.56014 744.56014 119000 -13477.8 -13477.8 -13546.929 -13546.929 267.53537 267.53537 31283.852 31283.852 1520.2784 1520.2784 Loop time of 124.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.692 ns/day, 34.673 hours/ns, 8.011 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 | 124.24 | 124.24 | 124.24 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 0.08 Output | 0.00016774 | 0.00016774 | 0.00016774 | 0.0 | 0.00 Modify | 0.4119 | 0.4119 | 0.4119 | 0.0 | 0.33 Other | | 0.06339 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840484578224, Press = 0.0797941873702132 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 = 10 10 10 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 : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13477.8 -13477.8 -13546.929 -13546.929 267.53537 267.53537 31283.852 31283.852 1520.2784 1520.2784 120000 -13475.706 -13475.706 -13544.326 -13544.326 265.56632 265.56632 31285.414 31285.414 1889.2539 1889.2539 Loop time of 120.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.717 ns/day, 33.476 hours/ns, 8.298 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 | 119.95 | 119.95 | 119.95 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10391 | 0.10391 | 0.10391 | 0.0 | 0.09 Output | 0.00017134 | 0.00017134 | 0.00017134 | 0.0 | 0.00 Modify | 0.39332 | 0.39332 | 0.39332 | 0.0 | 0.33 Other | | 0.06197 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854489355315, Press = 0.352128288536484 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 = 10 10 10 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 : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13475.706 -13475.706 -13544.326 -13544.326 265.56632 265.56632 31285.414 31285.414 1889.2539 1889.2539 121000 -13479.199 -13479.199 -13548.053 -13548.053 266.47186 266.47186 31297.483 31297.483 158.93883 158.93883 Loop time of 120.785 on 1 procs for 1000 steps with 2000 atoms Performance: 0.715 ns/day, 33.551 hours/ns, 8.279 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 | 120.22 | 120.22 | 120.22 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.09 Output | 0.00017126 | 0.00017126 | 0.00017126 | 0.0 | 0.00 Modify | 0.39451 | 0.39451 | 0.39451 | 0.0 | 0.33 Other | | 0.06213 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875317292179, Press = 0.669723837955038 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 = 10 10 10 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 : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13479.199 -13479.199 -13548.053 -13548.053 266.47186 266.47186 31297.483 31297.483 158.93883 158.93883 122000 -13477.996 -13477.996 -13548.532 -13548.532 272.98136 272.98136 31318.043 31318.043 -1481.6393 -1481.6393 Loop time of 121.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.714 ns/day, 33.627 hours/ns, 8.261 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 | 120.5 | 120.5 | 120.5 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 0.08 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.39434 | 0.39434 | 0.39434 | 0.0 | 0.33 Other | | 0.06196 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879714486542, Press = 0.211080150814368 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 = 10 10 10 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 : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13477.996 -13477.996 -13548.532 -13548.532 272.98136 272.98136 31318.043 31318.043 -1481.6393 -1481.6393 123000 -13477.763 -13477.763 -13548.703 -13548.703 274.54446 274.54446 31312.791 31312.791 -1147.6455 -1147.6455 Loop time of 127.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.343 hours/ns, 7.860 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 | 126.64 | 126.64 | 126.64 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.08 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.42147 | 0.42147 | 0.42147 | 0.0 | 0.33 Other | | 0.06427 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857605915848, Press = 0.0175268209553549 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 = 10 10 10 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 : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13477.763 -13477.763 -13548.703 -13548.703 274.54446 274.54446 31312.791 31312.791 -1147.6455 -1147.6455 124000 -13478.755 -13478.755 -13549.971 -13549.971 275.61448 275.61448 31321.304 31321.304 -1957.4275 -1957.4275 Loop time of 125.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.686 ns/day, 34.995 hours/ns, 7.938 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 | 125.4 | 125.4 | 125.4 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 0.08 Output | 0.00016837 | 0.00016837 | 0.00016837 | 0.0 | 0.00 Modify | 0.41638 | 0.41638 | 0.41638 | 0.0 | 0.33 Other | | 0.0634 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848350564435, Press = -0.145095710462124 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 = 10 10 10 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 : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13478.755 -13478.755 -13549.971 -13549.971 275.61448 275.61448 31321.304 31321.304 -1957.4275 -1957.4275 125000 -13475.273 -13475.273 -13546.178 -13546.178 274.40915 274.40915 31326.079 31326.079 -1802.8748 -1802.8748 Loop time of 118.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 33.017 hours/ns, 8.413 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 | 118.32 | 118.32 | 118.32 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 0.09 Output | 0.00016831 | 0.00016831 | 0.00016831 | 0.0 | 0.00 Modify | 0.38263 | 0.38263 | 0.38263 | 0.0 | 0.32 Other | | 0.0611 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.835372165965, Press = -0.243041689234479 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 = 10 10 10 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 : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13475.273 -13475.273 -13546.178 -13546.178 274.40915 274.40915 31326.079 31326.079 -1802.8748 -1802.8748 126000 -13477.007 -13477.007 -13548.935 -13548.935 278.36975 278.36975 31342.598 31342.598 -3706.9489 -3706.9489 Loop time of 114.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.859 hours/ns, 8.719 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 | 114.17 | 114.17 | 114.17 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098938 | 0.098938 | 0.098938 | 0.0 | 0.09 Output | 0.00020345 | 0.00020345 | 0.00020345 | 0.0 | 0.00 Modify | 0.36188 | 0.36188 | 0.36188 | 0.0 | 0.32 Other | | 0.05818 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839048857348, Press = -0.685947039063754 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 = 10 10 10 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 : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13477.007 -13477.007 -13548.935 -13548.935 278.36975 278.36975 31342.598 31342.598 -3706.9489 -3706.9489 127000 -13477.283 -13477.283 -13548.841 -13548.841 276.93907 276.93907 31311.813 31311.813 -977.17011 -977.17011 Loop time of 114.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.841 hours/ns, 8.724 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 | 114.11 | 114.11 | 114.11 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098654 | 0.098654 | 0.098654 | 0.0 | 0.09 Output | 0.00017061 | 0.00017061 | 0.00017061 | 0.0 | 0.00 Modify | 0.36323 | 0.36323 | 0.36323 | 0.0 | 0.32 Other | | 0.0589 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859747743181, Press = -0.521103529208757 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 = 10 10 10 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 : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13477.283 -13477.283 -13548.841 -13548.841 276.93907 276.93907 31311.813 31311.813 -977.17011 -977.17011 128000 -13478.98 -13478.98 -13548.229 -13548.229 268.00031 268.00031 31294.036 31294.036 398.72806 398.72806 Loop time of 114.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.847 hours/ns, 8.722 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 | 114.13 | 114.13 | 114.13 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09893 | 0.09893 | 0.09893 | 0.0 | 0.09 Output | 0.00016849 | 0.00016849 | 0.00016849 | 0.0 | 0.00 Modify | 0.36238 | 0.36238 | 0.36238 | 0.0 | 0.32 Other | | 0.05921 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876055093886, Press = -0.186882316157037 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 = 10 10 10 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 : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13478.98 -13478.98 -13548.229 -13548.229 268.00031 268.00031 31294.036 31294.036 398.72806 398.72806 129000 -13474.895 -13474.895 -13547.154 -13547.154 279.65045 279.65045 31294.811 31294.811 595.65494 595.65494 Loop time of 130.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.317 hours/ns, 7.649 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 | 130.12 | 130.12 | 130.12 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.08 Output | 0.00017008 | 0.00017008 | 0.00017008 | 0.0 | 0.00 Modify | 0.43941 | 0.43941 | 0.43941 | 0.0 | 0.34 Other | | 0.06614 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896406541088, Press = -0.0921612927466741 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 = 10 10 10 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 : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13474.895 -13474.895 -13547.154 -13547.154 279.65045 279.65045 31294.811 31294.811 595.65494 595.65494 130000 -13474.731 -13474.731 -13547.166 -13547.166 280.33106 280.33106 31292.383 31292.383 973.83117 973.83117 Loop time of 121.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.710 ns/day, 33.812 hours/ns, 8.215 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 | 121.16 | 121.16 | 121.16 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10314 | 0.10314 | 0.10314 | 0.0 | 0.08 Output | 0.00017063 | 0.00017063 | 0.00017063 | 0.0 | 0.00 Modify | 0.39691 | 0.39691 | 0.39691 | 0.0 | 0.33 Other | | 0.06273 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900469884129, Press = -0.0488684755400252 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 = 10 10 10 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 : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13474.731 -13474.731 -13547.166 -13547.166 280.33106 280.33106 31292.383 31292.383 973.83117 973.83117 131000 -13478.008 -13478.008 -13547.926 -13547.926 270.59288 270.59288 31283.123 31283.123 1521.2834 1521.2834 Loop time of 129.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.880 hours/ns, 7.742 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 | 128.56 | 128.56 | 128.56 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10843 | 0.10843 | 0.10843 | 0.0 | 0.08 Output | 0.0002171 | 0.0002171 | 0.0002171 | 0.0 | 0.00 Modify | 0.43188 | 0.43188 | 0.43188 | 0.0 | 0.33 Other | | 0.06502 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903202354164, Press = 0.125201879775732 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 = 10 10 10 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 : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13478.008 -13478.008 -13547.926 -13547.926 270.59288 270.59288 31283.123 31283.123 1521.2834 1521.2834 132000 -13476.795 -13476.795 -13547.565 -13547.565 273.88713 273.88713 31291.078 31291.078 841.31562 841.31562 Loop time of 117.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.733 ns/day, 32.758 hours/ns, 8.480 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 | 117.39 | 117.39 | 117.39 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098985 | 0.098985 | 0.098985 | 0.0 | 0.08 Output | 0.00020586 | 0.00020586 | 0.00020586 | 0.0 | 0.00 Modify | 0.3773 | 0.3773 | 0.3773 | 0.0 | 0.32 Other | | 0.06136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904868027596, Press = 0.328695533217731 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 = 10 10 10 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 : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13476.795 -13476.795 -13547.565 -13547.565 273.88713 273.88713 31291.078 31291.078 841.31562 841.31562 133000 -13480.573 -13480.573 -13547.755 -13547.755 260.00166 260.00166 31293.458 31293.458 650.55671 650.55671 Loop time of 130.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.139 hours/ns, 7.686 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 | 129.49 | 129.49 | 129.49 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10979 | 0.10979 | 0.10979 | 0.0 | 0.08 Output | 0.00016868 | 0.00016868 | 0.00016868 | 0.0 | 0.00 Modify | 0.43871 | 0.43871 | 0.43871 | 0.0 | 0.34 Other | | 0.06602 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888557121757, Press = 0.398396278102998 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 = 10 10 10 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 : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13480.573 -13480.573 -13547.755 -13547.755 260.00166 260.00166 31293.458 31293.458 650.55671 650.55671 134000 -13475.557 -13475.557 -13545.856 -13545.856 272.06236 272.06236 31306.298 31306.298 -54.539454 -54.539454 Loop time of 123.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.698 ns/day, 34.394 hours/ns, 8.076 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 | 123.25 | 123.25 | 123.25 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 0.08 Output | 0.00016865 | 0.00016865 | 0.00016865 | 0.0 | 0.00 Modify | 0.40489 | 0.40489 | 0.40489 | 0.0 | 0.33 Other | | 0.06192 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884309870993, Press = 0.267783275244017 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 = 10 10 10 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 : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13475.557 -13475.557 -13545.856 -13545.856 272.06236 272.06236 31306.298 31306.298 -54.539454 -54.539454 135000 -13478.617 -13478.617 -13547.903 -13547.903 268.14261 268.14261 31306.638 31306.638 -397.09697 -397.09697 Loop time of 125.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.690 ns/day, 34.794 hours/ns, 7.984 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 | 124.67 | 124.67 | 124.67 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10573 | 0.10573 | 0.10573 | 0.0 | 0.08 Output | 0.00016978 | 0.00016978 | 0.00016978 | 0.0 | 0.00 Modify | 0.41418 | 0.41418 | 0.41418 | 0.0 | 0.33 Other | | 0.06353 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870969579041, Press = 0.0751635538922738 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 = 10 10 10 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 : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13478.617 -13478.617 -13547.903 -13547.903 268.14261 268.14261 31306.638 31306.638 -397.09697 -397.09697 136000 -13475.751 -13475.751 -13546.938 -13546.938 275.50032 275.50032 31317.498 31317.498 -1102.5852 -1102.5852 Loop time of 122.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.704 ns/day, 34.091 hours/ns, 8.148 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 | 122.16 | 122.16 | 122.16 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10304 | 0.10304 | 0.10304 | 0.0 | 0.08 Output | 0.00026778 | 0.00026778 | 0.00026778 | 0.0 | 0.00 Modify | 0.40137 | 0.40137 | 0.40137 | 0.0 | 0.33 Other | | 0.06299 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864748308145, Press = -0.0127840173772447 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 = 10 10 10 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 : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13475.751 -13475.751 -13546.938 -13546.938 275.50032 275.50032 31317.498 31317.498 -1102.5852 -1102.5852 137000 -13480.04 -13480.04 -13550.129 -13550.129 271.25165 271.25165 31328.327 31328.327 -2530.3335 -2530.3335 Loop time of 125.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.686 ns/day, 34.999 hours/ns, 7.937 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 | 125.41 | 125.41 | 125.41 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.08 Output | 0.00021725 | 0.00021725 | 0.00021725 | 0.0 | 0.00 Modify | 0.41625 | 0.41625 | 0.41625 | 0.0 | 0.33 Other | | 0.06412 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85331398601, Press = -0.105097589770627 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 = 10 10 10 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 : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13480.04 -13480.04 -13550.129 -13550.129 271.25165 271.25165 31328.327 31328.327 -2530.3335 -2530.3335 138000 -13476.719 -13476.719 -13546.9 -13546.9 271.60942 271.60942 31340.209 31340.209 -3118.7694 -3118.7694 Loop time of 133.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.204 hours/ns, 7.466 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 | 133.31 | 133.31 | 133.31 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.08 Output | 0.00028081 | 0.00028081 | 0.00028081 | 0.0 | 0.00 Modify | 0.44919 | 0.44919 | 0.44919 | 0.0 | 0.34 Other | | 0.0656 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850271445408, Press = -0.346191899190823 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 = 10 10 10 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 : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13476.719 -13476.719 -13546.9 -13546.9 271.60942 271.60942 31340.209 31340.209 -3118.7694 -3118.7694 139000 -13478.288 -13478.288 -13547.248 -13547.248 266.88011 266.88011 31322.001 31322.001 -1796.2355 -1796.2355 Loop time of 131.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.405 hours/ns, 7.630 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 | 130.45 | 130.45 | 130.45 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.08 Output | 0.00021408 | 0.00021408 | 0.00021408 | 0.0 | 0.00 Modify | 0.43833 | 0.43833 | 0.43833 | 0.0 | 0.33 Other | | 0.06478 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84926688615, Press = -0.397966664449842 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 = 10 10 10 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 : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13478.288 -13478.288 -13547.248 -13547.248 266.88011 266.88011 31322.001 31322.001 -1796.2355 -1796.2355 140000 -13474.914 -13474.914 -13547.799 -13547.799 282.07248 282.07248 31310.38 31310.38 -725.52682 -725.52682 Loop time of 132.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.927 hours/ns, 7.522 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 | 132.32 | 132.32 | 132.32 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.08 Output | 0.00023592 | 0.00023592 | 0.00023592 | 0.0 | 0.00 Modify | 0.44532 | 0.44532 | 0.44532 | 0.0 | 0.33 Other | | 0.06597 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85443886638, Press = -0.18213620728658 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 = 10 10 10 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 : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13474.914 -13474.914 -13547.799 -13547.799 282.07248 282.07248 31310.38 31310.38 -725.52682 -725.52682 141000 -13478.24 -13478.24 -13548.857 -13548.857 273.29726 273.29726 31301.858 31301.858 -238.22844 -238.22844 Loop time of 133.534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.093 hours/ns, 7.489 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 | 132.9 | 132.9 | 132.9 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.08 Output | 0.00016817 | 0.00016817 | 0.00016817 | 0.0 | 0.00 Modify | 0.45082 | 0.45082 | 0.45082 | 0.0 | 0.34 Other | | 0.06716 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865287221159, Press = -0.186495197267702 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 = 10 10 10 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 : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13478.24 -13478.24 -13548.857 -13548.857 273.29726 273.29726 31301.858 31301.858 -238.22844 -238.22844 142000 -13474.725 -13474.725 -13545.496 -13545.496 273.88911 273.88911 31309.007 31309.007 -310.69181 -310.69181 Loop time of 129.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.872 hours/ns, 7.743 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 | 128.54 | 128.54 | 128.54 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.08 Output | 0.00016834 | 0.00016834 | 0.00016834 | 0.0 | 0.00 Modify | 0.42925 | 0.42925 | 0.42925 | 0.0 | 0.33 Other | | 0.0644 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874389715453, Press = -0.246847136584556 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 = 10 10 10 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 : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13474.725 -13474.725 -13545.496 -13545.496 273.88911 273.88911 31309.007 31309.007 -310.69181 -310.69181 143000 -13479.919 -13479.919 -13547.948 -13547.948 263.27882 263.27882 31322.322 31322.322 -1783.9705 -1783.9705 Loop time of 124.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.696 ns/day, 34.470 hours/ns, 8.059 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 | 123.52 | 123.52 | 123.52 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 0.08 Output | 0.0002133 | 0.0002133 | 0.0002133 | 0.0 | 0.00 Modify | 0.40699 | 0.40699 | 0.40699 | 0.0 | 0.33 Other | | 0.06206 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876745345445, Press = -0.417971887081125 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 = 10 10 10 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 : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13479.919 -13479.919 -13547.948 -13547.948 263.27882 263.27882 31322.322 31322.322 -1783.9705 -1783.9705 144000 -13477.022 -13477.022 -13546.281 -13546.281 268.0395 268.0395 31317.603 31317.603 -1234.7834 -1234.7834 Loop time of 126.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.121 hours/ns, 7.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.85 | 125.85 | 125.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.09 Output | 0.00017072 | 0.00017072 | 0.00017072 | 0.0 | 0.00 Modify | 0.41783 | 0.41783 | 0.41783 | 0.0 | 0.33 Other | | 0.06421 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860076494958, Press = -0.527530005307113 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 = 10 10 10 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 : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13477.022 -13477.022 -13546.281 -13546.281 268.0395 268.0395 31317.603 31317.603 -1234.7834 -1234.7834 145000 -13478.846 -13478.846 -13547.205 -13547.205 264.55465 264.55465 31303.831 31303.831 -307.01256 -307.01256 Loop time of 114.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.828 hours/ns, 8.727 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 | 114.06 | 114.06 | 114.06 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099182 | 0.099182 | 0.099182 | 0.0 | 0.09 Output | 0.00017167 | 0.00017167 | 0.00017167 | 0.0 | 0.00 Modify | 0.364 | 0.364 | 0.364 | 0.0 | 0.32 Other | | 0.05922 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864268575614, Press = -0.388867361302696 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 = 10 10 10 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 : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13478.846 -13478.846 -13547.205 -13547.205 264.55465 264.55465 31303.831 31303.831 -307.01256 -307.01256 146000 -13475.519 -13475.519 -13548.24 -13548.24 281.43604 281.43604 31305.304 31305.304 -437.04785 -437.04785 Loop time of 115.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.018 hours/ns, 8.676 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 | 114.74 | 114.74 | 114.74 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098172 | 0.098172 | 0.098172 | 0.0 | 0.09 Output | 0.00017108 | 0.00017108 | 0.00017108 | 0.0 | 0.00 Modify | 0.36603 | 0.36603 | 0.36603 | 0.0 | 0.32 Other | | 0.06019 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878449816808, Press = -0.25119014207632 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 = 10 10 10 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 : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13475.519 -13475.519 -13548.24 -13548.24 281.43604 281.43604 31305.304 31305.304 -437.04785 -437.04785 147000 -13479.89 -13479.89 -13548.752 -13548.752 266.50511 266.50511 31303.187 31303.187 -371.28671 -371.28671 Loop time of 128.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.829 hours/ns, 7.753 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 | 128.38 | 128.38 | 128.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.08 Output | 0.00023523 | 0.00023523 | 0.00023523 | 0.0 | 0.00 Modify | 0.4294 | 0.4294 | 0.4294 | 0.0 | 0.33 Other | | 0.06445 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877220728256, Press = -0.179451908306187 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 = 10 10 10 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 : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13479.89 -13479.89 -13548.752 -13548.752 266.50511 266.50511 31303.187 31303.187 -371.28671 -371.28671 148000 -13478.872 -13478.872 -13548.135 -13548.135 268.055 268.055 31304.592 31304.592 -292.68047 -292.68047 Loop time of 118.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.731 ns/day, 32.841 hours/ns, 8.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.69 | 117.69 | 117.69 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099887 | 0.099887 | 0.099887 | 0.0 | 0.08 Output | 0.00020805 | 0.00020805 | 0.00020805 | 0.0 | 0.00 Modify | 0.37879 | 0.37879 | 0.37879 | 0.0 | 0.32 Other | | 0.0605 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875200840412, Press = -0.165957831133632 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 = 10 10 10 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 : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13478.872 -13478.872 -13548.135 -13548.135 268.055 268.055 31304.592 31304.592 -292.68047 -292.68047 149000 -13476.83 -13476.83 -13549.571 -13549.571 281.51442 281.51442 31302.794 31302.794 -324.718 -324.718 Loop time of 127.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.467 hours/ns, 7.832 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 | 127.09 | 127.09 | 127.09 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.08 Output | 0.00017165 | 0.00017165 | 0.00017165 | 0.0 | 0.00 Modify | 0.42013 | 0.42013 | 0.42013 | 0.0 | 0.33 Other | | 0.06364 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880026274405, Press = -0.211090306971924 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 = 10 10 10 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 : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13476.83 -13476.83 -13549.571 -13549.571 281.51442 281.51442 31302.794 31302.794 -324.718 -324.718 150000 -13475.67 -13475.67 -13548.582 -13548.582 282.17878 282.17878 31296.115 31296.115 434.5435 434.5435 Loop time of 121.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.711 ns/day, 33.749 hours/ns, 8.231 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 | 120.94 | 120.94 | 120.94 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 0.08 Output | 0.00020293 | 0.00020293 | 0.00020293 | 0.0 | 0.00 Modify | 0.39237 | 0.39237 | 0.39237 | 0.0 | 0.32 Other | | 0.06287 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878549791596, Press = -0.298366014710162 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 = 10 10 10 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 : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13475.67 -13475.67 -13548.582 -13548.582 282.17878 282.17878 31296.115 31296.115 434.5435 434.5435 151000 -13478.429 -13478.429 -13547.973 -13547.973 269.14413 269.14413 31260.249 31260.249 3351.0265 3351.0265 Loop time of 123.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.698 ns/day, 34.384 hours/ns, 8.079 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 | 123.21 | 123.21 | 123.21 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.08 Output | 0.00016995 | 0.00016995 | 0.00016995 | 0.0 | 0.00 Modify | 0.40684 | 0.40684 | 0.40684 | 0.0 | 0.33 Other | | 0.06317 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884750785298, Press = -0.608885904569849 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 = 10 10 10 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 : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13478.429 -13478.429 -13547.973 -13547.973 269.14413 269.14413 31260.249 31260.249 3351.0265 3351.0265 152000 -13473.791 -13473.791 -13545.644 -13545.644 278.07896 278.07896 31266.983 31266.983 3135.8474 3135.8474 Loop time of 119.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.120 hours/ns, 8.387 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 | 118.68 | 118.68 | 118.68 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.08 Output | 0.00027488 | 0.00027488 | 0.00027488 | 0.0 | 0.00 Modify | 0.3842 | 0.3842 | 0.3842 | 0.0 | 0.32 Other | | 0.06198 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896880134309, Press = -0.254911808513199 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 = 10 10 10 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 : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13473.791 -13473.791 -13545.644 -13545.644 278.07896 278.07896 31266.983 31266.983 3135.8474 3135.8474 153000 -13479.062 -13479.062 -13548.341 -13548.341 268.11675 268.11675 31267.849 31267.849 2681.4035 2681.4035 Loop time of 119.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.158 hours/ns, 8.377 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 | 118.82 | 118.82 | 118.82 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10182 | 0.10182 | 0.10182 | 0.0 | 0.09 Output | 0.00020519 | 0.00020519 | 0.00020519 | 0.0 | 0.00 Modify | 0.38177 | 0.38177 | 0.38177 | 0.0 | 0.32 Other | | 0.06078 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903873400651, Press = -0.0202548027339771 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 = 10 10 10 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 : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13479.062 -13479.062 -13548.341 -13548.341 268.11675 268.11675 31267.849 31267.849 2681.4035 2681.4035 154000 -13477.098 -13477.098 -13548.112 -13548.112 274.83245 274.83245 31272.981 31272.981 2338.2345 2338.2345 Loop time of 120.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.355 hours/ns, 8.328 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 | 119.52 | 119.52 | 119.52 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10086 | 0.10086 | 0.10086 | 0.0 | 0.08 Output | 0.00016884 | 0.00016884 | 0.00016884 | 0.0 | 0.00 Modify | 0.38865 | 0.38865 | 0.38865 | 0.0 | 0.32 Other | | 0.06228 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911363727312, Press = 0.057308286959433 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 = 10 10 10 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 : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13477.098 -13477.098 -13548.112 -13548.112 274.83245 274.83245 31272.981 31272.981 2338.2345 2338.2345 155000 -13478.376 -13478.376 -13548.785 -13548.785 272.4921 272.4921 31279.681 31279.681 1679.4169 1679.4169 Loop time of 113.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.445 hours/ns, 8.834 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 | 112.69 | 112.69 | 112.69 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094817 | 0.094817 | 0.094817 | 0.0 | 0.08 Output | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.00 Modify | 0.35686 | 0.35686 | 0.35686 | 0.0 | 0.32 Other | | 0.06008 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917625406602, Press = 0.146126933792273 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 = 10 10 10 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 : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13478.376 -13478.376 -13548.785 -13548.785 272.4921 272.4921 31279.681 31279.681 1679.4169 1679.4169 156000 -13477.642 -13477.642 -13547.81 -13547.81 271.55828 271.55828 31296.904 31296.904 213.04648 213.04648 Loop time of 113.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.406 hours/ns, 8.845 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 | 112.55 | 112.55 | 112.55 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094143 | 0.094143 | 0.094143 | 0.0 | 0.08 Output | 0.00016803 | 0.00016803 | 0.00016803 | 0.0 | 0.00 Modify | 0.35846 | 0.35846 | 0.35846 | 0.0 | 0.32 Other | | 0.05929 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928106852287, Press = 0.0133178147822575 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 = 10 10 10 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 : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13477.642 -13477.642 -13547.81 -13547.81 271.55828 271.55828 31296.904 31296.904 213.04648 213.04648 157000 -13474.2 -13474.2 -13545.153 -13545.153 274.59561 274.59561 31305.811 31305.811 -77.375007 -77.375007 Loop time of 113.174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.437 hours/ns, 8.836 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 | 112.66 | 112.66 | 112.66 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095027 | 0.095027 | 0.095027 | 0.0 | 0.08 Output | 0.00022189 | 0.00022189 | 0.00022189 | 0.0 | 0.00 Modify | 0.35702 | 0.35702 | 0.35702 | 0.0 | 0.32 Other | | 0.05936 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928866856903, Press = -0.0269120987850206 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 = 10 10 10 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 : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13474.2 -13474.2 -13545.153 -13545.153 274.59561 274.59561 31305.811 31305.811 -77.375007 -77.375007 158000 -13477.667 -13477.667 -13548.412 -13548.412 273.78834 273.78834 31302.744 31302.744 -318.90516 -318.90516 Loop time of 113.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.528 hours/ns, 8.811 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 | 112.99 | 112.99 | 112.99 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095192 | 0.095192 | 0.095192 | 0.0 | 0.08 Output | 0.00016745 | 0.00016745 | 0.00016745 | 0.0 | 0.00 Modify | 0.35691 | 0.35691 | 0.35691 | 0.0 | 0.31 Other | | 0.06013 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932596400635, Press = -0.0706988470718072 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 = 10 10 10 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 : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13477.667 -13477.667 -13548.412 -13548.412 273.78834 273.78834 31302.744 31302.744 -318.90516 -318.90516 159000 -13475.448 -13475.448 -13547.301 -13547.301 278.08 278.08 31311.447 31311.447 -737.6089 -737.6089 Loop time of 113.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.461 hours/ns, 8.829 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 | 112.75 | 112.75 | 112.75 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094906 | 0.094906 | 0.094906 | 0.0 | 0.08 Output | 0.00020574 | 0.00020574 | 0.00020574 | 0.0 | 0.00 Modify | 0.35705 | 0.35705 | 0.35705 | 0.0 | 0.32 Other | | 0.0596 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935642630995, Press = -0.0856111249303958 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 = 10 10 10 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 : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13475.448 -13475.448 -13547.301 -13547.301 278.08 278.08 31311.447 31311.447 -737.6089 -737.6089 160000 -13476.286 -13476.286 -13547.48 -13547.48 275.52776 275.52776 31316.772 31316.772 -1237.7691 -1237.7691 Loop time of 113.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.524 hours/ns, 8.812 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 | 112.97 | 112.97 | 112.97 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095379 | 0.095379 | 0.095379 | 0.0 | 0.08 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.35711 | 0.35711 | 0.35711 | 0.0 | 0.31 Other | | 0.0597 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936692955538, Press = -0.135222334014052 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 = 10 10 10 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 : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13476.286 -13476.286 -13547.48 -13547.48 275.52776 275.52776 31316.772 31316.772 -1237.7691 -1237.7691 161000 -13479.297 -13479.297 -13549.353 -13549.353 271.12631 271.12631 31308.269 31308.269 -754.61827 -754.61827 Loop time of 113.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.493 hours/ns, 8.820 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 | 112.86 | 112.86 | 112.86 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095282 | 0.095282 | 0.095282 | 0.0 | 0.08 Output | 0.00016824 | 0.00016824 | 0.00016824 | 0.0 | 0.00 Modify | 0.35674 | 0.35674 | 0.35674 | 0.0 | 0.31 Other | | 0.05979 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928066101615, Press = -0.289610013041966 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 = 10 10 10 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 : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13479.297 -13479.297 -13549.353 -13549.353 271.12631 271.12631 31308.269 31308.269 -754.61827 -754.61827 162000 -13476.577 -13476.577 -13548.206 -13548.206 277.21196 277.21196 31293.583 31293.583 730.33185 730.33185 Loop time of 113.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.451 hours/ns, 8.832 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 | 112.71 | 112.71 | 112.71 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094381 | 0.094381 | 0.094381 | 0.0 | 0.08 Output | 0.0001679 | 0.0001679 | 0.0001679 | 0.0 | 0.00 Modify | 0.35738 | 0.35738 | 0.35738 | 0.0 | 0.32 Other | | 0.05983 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933683106282, Press = -0.493873305046633 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 = 10 10 10 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 : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13476.577 -13476.577 -13548.206 -13548.206 277.21196 277.21196 31293.583 31293.583 730.33185 730.33185 163000 -13478.243 -13478.243 -13548.277 -13548.277 271.03917 271.03917 31274.289 31274.289 2257.817 2257.817 Loop time of 112.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.381 hours/ns, 8.852 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 | 112.46 | 112.46 | 112.46 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094214 | 0.094214 | 0.094214 | 0.0 | 0.08 Output | 0.00016835 | 0.00016835 | 0.00016835 | 0.0 | 0.00 Modify | 0.35663 | 0.35663 | 0.35663 | 0.0 | 0.32 Other | | 0.06054 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932552514947, Press = -0.330794466002212 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 = 10 10 10 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 : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13478.243 -13478.243 -13548.277 -13548.277 271.03917 271.03917 31274.289 31274.289 2257.817 2257.817 164000 -13475.685 -13475.685 -13547.731 -13547.731 278.82393 278.82393 31287.158 31287.158 1326.0658 1326.0658 Loop time of 117.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.734 ns/day, 32.714 hours/ns, 8.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.23 | 117.23 | 117.23 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098533 | 0.098533 | 0.098533 | 0.0 | 0.08 Output | 0.0001686 | 0.0001686 | 0.0001686 | 0.0 | 0.00 Modify | 0.38011 | 0.38011 | 0.38011 | 0.0 | 0.32 Other | | 0.06141 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940030668825, Press = -0.102408718970542 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 = 10 10 10 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 : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13475.685 -13475.685 -13547.731 -13547.731 278.82393 278.82393 31287.158 31287.158 1326.0658 1326.0658 165000 -13477.23 -13477.23 -13547.738 -13547.738 272.87397 272.87397 31279.636 31279.636 1927.4341 1927.4341 Loop time of 113.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.430 hours/ns, 8.838 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 | 112.64 | 112.64 | 112.64 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093974 | 0.093974 | 0.093974 | 0.0 | 0.08 Output | 0.00016823 | 0.00016823 | 0.00016823 | 0.0 | 0.00 Modify | 0.35655 | 0.35655 | 0.35655 | 0.0 | 0.32 Other | | 0.05914 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940631264087, Press = -0.017499362868387 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 = 10 10 10 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 : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13477.23 -13477.23 -13547.738 -13547.738 272.87397 272.87397 31279.636 31279.636 1927.4341 1927.4341 166000 -13478.409 -13478.409 -13548.429 -13548.429 270.98522 270.98522 31280.852 31280.852 1460.2832 1460.2832 Loop time of 112.982 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.384 hours/ns, 8.851 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 | 112.47 | 112.47 | 112.47 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094421 | 0.094421 | 0.094421 | 0.0 | 0.08 Output | 0.0001681 | 0.0001681 | 0.0001681 | 0.0 | 0.00 Modify | 0.35634 | 0.35634 | 0.35634 | 0.0 | 0.32 Other | | 0.05945 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946342986584, Press = 0.124560274711485 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 = 10 10 10 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 : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13478.409 -13478.409 -13548.429 -13548.429 270.98522 270.98522 31280.852 31280.852 1460.2832 1460.2832 167000 -13473.548 -13473.548 -13545.855 -13545.855 279.83489 279.83489 31302.597 31302.597 226.73863 226.73863 Loop time of 113.071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.409 hours/ns, 8.844 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 | 112.56 | 112.56 | 112.56 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094473 | 0.094473 | 0.094473 | 0.0 | 0.08 Output | 0.00017038 | 0.00017038 | 0.00017038 | 0.0 | 0.00 Modify | 0.3573 | 0.3573 | 0.3573 | 0.0 | 0.32 Other | | 0.05969 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 31301.1140550696 LAMMPS calculation completed