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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0 0 0) to (31.674131 31.674131 31.674131) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.674131 31.674131 31.674131) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31777.0908166668 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_269937397263_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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13548.672 -13548.672 -13634.755 -13634.755 333.15 333.15 31777.091 31777.091 2893.4614 2893.4614 1000 -13461.504 -13461.504 -13546.785 -13546.785 330.04499 330.04499 31915.297 31915.297 3052.2309 3052.2309 Loop time of 579.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 160.862 hours/ns, 1.727 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 | 578.58 | 578.58 | 578.58 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097656 | 0.097656 | 0.097656 | 0.0 | 0.02 Output | 0.00028485 | 0.00028485 | 0.00028485 | 0.0 | 0.00 Modify | 0.362 | 0.362 | 0.362 | 0.0 | 0.06 Other | | 0.06226 | | | 0.01 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13461.504 -13461.504 -13546.785 -13546.785 330.04499 330.04499 31915.297 31915.297 3052.2309 3052.2309 2000 -13459.652 -13459.652 -13542.417 -13542.417 320.30969 320.30969 31929.937 31929.937 1918.908 1918.908 Loop time of 600.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.707 hours/ns, 1.666 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 | 599.58 | 599.58 | 599.58 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.02 Output | 0.00029833 | 0.00029833 | 0.00029833 | 0.0 | 0.00 Modify | 0.39194 | 0.39194 | 0.39194 | 0.0 | 0.07 Other | | 0.06611 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269778 ave 269778 max 269778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269778 Ave neighs/atom = 134.889 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13459.652 -13459.652 -13542.417 -13542.417 320.30969 320.30969 31929.937 31929.937 1918.908 1918.908 3000 -13463.403 -13463.403 -13551.63 -13551.63 341.4502 341.4502 31946.389 31946.389 -160.49546 -160.49546 Loop time of 603.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.569 hours/ns, 1.658 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 | 602.68 | 602.68 | 602.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.02 Output | 0.00020357 | 0.00020357 | 0.00020357 | 0.0 | 0.00 Modify | 0.39116 | 0.39116 | 0.39116 | 0.0 | 0.06 Other | | 0.0664 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269186 ave 269186 max 269186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269186 Ave neighs/atom = 134.593 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13463.403 -13463.403 -13551.63 -13551.63 341.4502 341.4502 31946.389 31946.389 -160.49546 -160.49546 4000 -13458.455 -13458.455 -13550.72 -13550.72 357.07538 357.07538 31955.593 31955.593 -425.74918 -425.74918 Loop time of 601.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 167.197 hours/ns, 1.661 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 | 601.34 | 601.34 | 601.34 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.02 Output | 0.00024262 | 0.00024262 | 0.00024262 | 0.0 | 0.00 Modify | 0.3902 | 0.3902 | 0.3902 | 0.0 | 0.06 Other | | 0.06656 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269814 ave 269814 max 269814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269814 Ave neighs/atom = 134.907 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13458.455 -13458.455 -13550.72 -13550.72 357.07538 357.07538 31955.593 31955.593 -425.74918 -425.74918 5000 -13462.755 -13462.755 -13545.512 -13545.512 320.28058 320.28058 31925.286 31925.286 2642.7982 2642.7982 Loop time of 598.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.265 hours/ns, 1.671 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 | 597.99 | 597.99 | 597.99 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.02 Output | 0.00016714 | 0.00016714 | 0.00016714 | 0.0 | 0.00 Modify | 0.39094 | 0.39094 | 0.39094 | 0.0 | 0.07 Other | | 0.06596 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269724 ave 269724 max 269724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269724 Ave neighs/atom = 134.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 326.955702590632, Press = -580.213475904371 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13462.755 -13462.755 -13545.512 -13545.512 320.28058 320.28058 31925.286 31925.286 2642.7982 2642.7982 6000 -13460.443 -13460.443 -13547.334 -13547.334 336.27804 336.27804 31929.348 31929.348 1748.0643 1748.0643 Loop time of 595.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.346 hours/ns, 1.680 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 | 594.66 | 594.66 | 594.66 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.02 Output | 0.00016765 | 0.00016765 | 0.00016765 | 0.0 | 0.00 Modify | 0.40488 | 0.40488 | 0.40488 | 0.0 | 0.07 Other | | 0.0651 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269708 ave 269708 max 269708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269708 Ave neighs/atom = 134.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.944462458185, Press = -83.2053504246885 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13460.443 -13460.443 -13547.334 -13547.334 336.27804 336.27804 31929.348 31929.348 1748.0643 1748.0643 7000 -13463.815 -13463.815 -13554.216 -13554.216 349.85881 349.85881 31942.536 31942.536 -95.530743 -95.530743 Loop time of 594.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.084 hours/ns, 1.683 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 | 593.73 | 593.73 | 593.73 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.02 Output | 0.00021059 | 0.00021059 | 0.00021059 | 0.0 | 0.00 Modify | 0.39868 | 0.39868 | 0.39868 | 0.0 | 0.07 Other | | 0.0645 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269854 ave 269854 max 269854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269854 Ave neighs/atom = 134.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.656696574859, Press = -15.7798835059213 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13463.815 -13463.815 -13554.216 -13554.216 349.85881 349.85881 31942.536 31942.536 -95.530743 -95.530743 8000 -13461.112 -13461.112 -13544.623 -13544.623 323.19573 323.19573 31951.978 31951.978 140.90475 140.90475 Loop time of 591.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.261 hours/ns, 1.691 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 | 590.76 | 590.76 | 590.76 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 0.02 Output | 0.00020096 | 0.00020096 | 0.00020096 | 0.0 | 0.00 Modify | 0.40437 | 0.40437 | 0.40437 | 0.0 | 0.07 Other | | 0.0656 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270070 ave 270070 max 270070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270070 Ave neighs/atom = 135.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.577892210566, Press = -9.55042128005011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13461.112 -13461.112 -13544.623 -13544.623 323.19573 323.19573 31951.978 31951.978 140.90475 140.90475 9000 -13465.424 -13465.424 -13549.192 -13549.192 324.19047 324.19047 31964.088 31964.088 -1181.0207 -1181.0207 Loop time of 590.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 163.983 hours/ns, 1.694 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 | 589.77 | 589.77 | 589.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.02 Output | 0.00017099 | 0.00017099 | 0.00017099 | 0.0 | 0.00 Modify | 0.39737 | 0.39737 | 0.39737 | 0.0 | 0.07 Other | | 0.06441 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269468 ave 269468 max 269468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269468 Ave neighs/atom = 134.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.515480246208, Press = -10.7823425137173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13465.424 -13465.424 -13549.192 -13549.192 324.19047 324.19047 31964.088 31964.088 -1181.0207 -1181.0207 10000 -13458.808 -13458.808 -13543.405 -13543.405 327.40017 327.40017 31968.744 31968.744 -914.26116 -914.26116 Loop time of 587.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.157 hours/ns, 1.703 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 | 586.8 | 586.8 | 586.8 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.02 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.39607 | 0.39607 | 0.39607 | 0.0 | 0.07 Other | | 0.06508 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269700 ave 269700 max 269700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269700 Ave neighs/atom = 134.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.891509673887, Press = -0.879978995269873 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13458.808 -13458.808 -13543.405 -13543.405 327.40017 327.40017 31968.744 31968.744 -914.26116 -914.26116 11000 -13462.764 -13462.764 -13541.917 -13541.917 306.32999 306.32999 31978.396 31978.396 -1766.8817 -1766.8817 Loop time of 601.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 167.135 hours/ns, 1.662 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 | 601.09 | 601.09 | 601.09 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 0.02 Output | 0.00021138 | 0.00021138 | 0.00021138 | 0.0 | 0.00 Modify | 0.41658 | 0.41658 | 0.41658 | 0.0 | 0.07 Other | | 0.06629 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269236 ave 269236 max 269236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269236 Ave neighs/atom = 134.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.206069537958, Press = -5.84150431873575 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13462.764 -13462.764 -13541.917 -13541.917 306.32999 306.32999 31978.396 31978.396 -1766.8817 -1766.8817 12000 -13460.001 -13460.001 -13539.404 -13539.404 307.29812 307.29812 31993.7 31993.7 -2512.4108 -2512.4108 Loop time of 600.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.772 hours/ns, 1.666 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 | 599.8 | 599.8 | 599.8 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.02 Output | 0.00019931 | 0.00019931 | 0.00019931 | 0.0 | 0.00 Modify | 0.4078 | 0.4078 | 0.4078 | 0.0 | 0.07 Other | | 0.06527 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4411 ave 4411 max 4411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269038 ave 269038 max 269038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269038 Ave neighs/atom = 134.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.447193362996, Press = -10.1268888510905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13460.001 -13460.001 -13539.404 -13539.404 307.29812 307.29812 31993.7 31993.7 -2512.4108 -2512.4108 13000 -13463.388 -13463.388 -13549.9 -13549.9 334.80982 334.80982 31965.051 31965.051 -1053.4968 -1053.4968 Loop time of 600.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.680 hours/ns, 1.667 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 | 599.46 | 599.46 | 599.46 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.02 Output | 0.00020681 | 0.00020681 | 0.00020681 | 0.0 | 0.00 Modify | 0.41063 | 0.41063 | 0.41063 | 0.0 | 0.07 Other | | 0.06609 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268692 ave 268692 max 268692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268692 Ave neighs/atom = 134.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.574287219782, Press = -2.84334099925797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13463.388 -13463.388 -13549.9 -13549.9 334.80982 334.80982 319 31888.064 2338.1363 2338.1363 14000 -13492.031 -13492.031 -13562.623 -13562.623 273.20116 273.20116 31929.131 31929.131 -679.00951 -679.00951 Loop time of 604.557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.932 hours/ns, 1.654 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 | 603.96 | 603.96 | 603.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.02 Output | 0.00016617 | 0.00016617 | 0.00016617 | 0.0 | 0.00 Modify | 0.41477 | 0.41477 | 0.41477 | 0.0 | 0.07 Other | | 0.06732 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270490 ave 270490 max 270490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270490 Ave neighs/atom = 135.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425639392027, Press = -2.29013601157658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13492.031 -13492.031 -13562.623 -13562.623 273.20116 273.20116 31929.131 31929.131 -679.00951 -679.00951 15000 -13496.165 -13496.165 -13562.222 -13562.222 255.64988 255.64988 31923.933 31923.933 -345.29997 -345.29997 Loop time of 600.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.907 hours/ns, 1.664 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 | 600.27 | 600.27 | 600.27 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.02 Output | 0.00016693 | 0.00016693 | 0.00016693 | 0.0 | 0.00 Modify | 0.4169 | 0.4169 | 0.4169 | 0.0 | 0.07 Other | | 0.06685 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270458 ave 270458 max 270458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270458 Ave neighs/atom = 135.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181007474171, Press = 4.40561449878392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13496.165 -13496.165 -13562.222 -13562.222 255.64988 255.64988 31923.933 31923.933 -345.29997 -345.29997 16000 -13490.095 -13490.095 -13559.298 -13559.298 267.82141 267.82141 31901.419 31901.419 1783.7773 1783.7773 Loop time of 596.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.788 hours/ns, 1.676 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 | 596.25 | 596.25 | 596.25 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.02 Output | 0.00020244 | 0.00020244 | 0.00020244 | 0.0 | 0.00 Modify | 0.41123 | 0.41123 | 0.41123 | 0.0 | 0.07 Other | | 0.06652 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270136 ave 270136 max 270136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270136 Ave neighs/atom = 135.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.128648142878, Press = 3.17171658927544 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13490.095 -13490.095 -13559.298 -13559.298 267.82141 267.82141 31901.419 31901.419 1783.7773 1783.7773 17000 -13493.422 -13493.422 -13561.491 -13561.491 263.43512 263.43512 31882.941 31882.941 2982.288 2982.288 Loop time of 595.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.347 hours/ns, 1.680 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 | 594.67 | 594.67 | 594.67 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.02 Output | 0.00016911 | 0.00016911 | 0.00016911 | 0.0 | 0.00 Modify | 0.40486 | 0.40486 | 0.40486 | 0.0 | 0.07 Other | | 0.06675 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270120 ave 270120 max 270120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270120 Ave neighs/atom = 135.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323255475113, Press = 0.542680893302552 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13493.422 -13493.422 -13561.491 -13561.491 263.43512 263.43512 31882.941 31882.941 2982.288 2982.288 18000 -13490.372 -13490.372 -13561.105 -13561.105 273.74613 273.74613 31903.47 31903.47 1111.2965 1111.2965 Loop time of 598.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.337 hours/ns, 1.670 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 | 598.23 | 598.23 | 598.23 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 0.02 Output | 0.00020154 | 0.00020154 | 0.00020154 | 0.0 | 0.00 Modify | 0.40719 | 0.40719 | 0.40719 | 0.0 | 0.07 Other | | 0.0661 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270384 ave 270384 max 270384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270384 Ave neighs/atom = 135.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407275830225, Press = -2.04802841819194 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13490.372 -13490.372 -13561.105 -13561.105 273.74613 273.74613 31903.47 31903.47 1111.2965 1111.2965 19000 -13493.674 -13493.674 -13562.32 -13562.32 265.66577 265.66577 31943.375 31943.375 -2009.3175 -2009.3175 Loop time of 599.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.413 hours/ns, 1.669 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 | 598.5 | 598.5 | 598.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 0.02 Output | 0.00016754 | 0.00016754 | 0.00016754 | 0.0 | 0.00 Modify | 0.40989 | 0.40989 | 0.40989 | 0.0 | 0.07 Other | | 0.06664 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270306 ave 270306 max 270306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270306 Ave neighs/atom = 135.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.490307843834, Press = -2.52054258126724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13493.674 -13493.674 -13562.32 -13562.32 265.66577 265.66577 31943.375 31943.375 -2009.3175 -2009.3175 20000 -13492.019 -13492.019 -13565.29 -13565.29 283.56773 283.56773 31976.892 31976.892 -4554.0327 -4554.0327 Loop time of 598.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.209 hours/ns, 1.671 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 | 597.77 | 597.77 | 597.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.02 Output | 0.0002022 | 0.0002022 | 0.0002022 | 0.0 | 0.00 Modify | 0.40725 | 0.40725 | 0.40725 | 0.0 | 0.07 Other | | 0.06609 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270160 ave 270160 max 270160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270160 Ave neighs/atom = 135.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476501915401, Press = -0.0122978222804158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13492.019 -13492.019 -13565.29 -13565.29 283.56773 283.56773 31976.892 31976.892 -4554.0327 -4554.0327 21000 -13494.982 -13494.982 -13564.663 -13564.663 269.67264 269.67264 31940.439 31940.439 -1591.2556 -1591.2556 Loop time of 596.067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.574 hours/ns, 1.678 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 | 595.49 | 595.49 | 595.49 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.02 Output | 0.00022569 | 0.00022569 | 0.00022569 | 0.0 | 0.00 Modify | 0.40222 | 0.40222 | 0.40222 | 0.0 | 0.07 Other | | 0.06534 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270202 ave 270202 max 270202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270202 Ave neighs/atom = 135.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40235071157, Press = 2.65523977177918 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13494.982 -13494.982 -13564.663 -13564.663 269.67264 269.67264 31940.439 31940.439 -1591.2556 -1591.2556 22000 -13493.437 -13493.437 -13560.076 -13560.076 257.90068 257.90068 31898.865 31898.865 1639.6764 1639.6764 Loop time of 595.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.280 hours/ns, 1.681 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 | 594.43 | 594.43 | 594.43 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.02 Output | 0.00016729 | 0.00016729 | 0.00016729 | 0.0 | 0.00 Modify | 0.40412 | 0.40412 | 0.40412 | 0.0 | 0.07 Other | | 0.06574 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270356 ave 270356 max 270356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270356 Ave neighs/atom = 135.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36873597008, Press = 3.4370675034437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13493.437 -13493.437 -13560.076 -13560.076 257.90068 257.90068 31898.865 31898.865 1639.6764 1639.6764 23000 -13488.756 -13488.756 -13561.45 -13561.45 281.33148 281.33148 31887.421 31887.421 2877.2129 2877.2129 Loop time of 596.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.806 hours/ns, 1.675 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 | 596.32 | 596.32 | 596.32 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.02 Output | 0.00016654 | 0.00016654 | 0.00016654 | 0.0 | 0.00 Modify | 0.40915 | 0.40915 | 0.40915 | 0.0 | 0.07 Other | | 0.06612 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270308 ave 270308 max 270308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270308 Ave neighs/atom = 135.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432624695635, Press = 0.207316605491392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13488.756 -13488.756 -13561.45 -13561.45 281.33148 281.33148 31887.421 31887.421 2877.2129 2877.2129 24000 -13493.319 -13493.319 -13561.356 -13561.356 263.3106 263.3106 31916.332 31916.332 448.03061 448.03061 Loop time of 601.683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 167.134 hours/ns, 1.662 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 | 601.1 | 601.1 | 601.1 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.02 Output | 0.00016887 | 0.00016887 | 0.00016887 | 0.0 | 0.00 Modify | 0.40854 | 0.40854 | 0.40854 | 0.0 | 0.07 Other | | 0.06656 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270522 ave 270522 max 270522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270522 Ave neighs/atom = 135.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.519234952871, Press = -1.21777129550707 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13493.319 -13493.319 -13561.356 -13561.356 263.3106 263.3106 31916.332 31916.332 448.03061 448.03061 25000 -13493.461 -13493.461 -13560.374 -13560.374 258.95916 258.95916 31898.409 31898.409 1954.5547 1954.5547 Loop time of 599.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.618 hours/ns, 1.667 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 | 599.24 | 599.24 | 599.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.02 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.41068 | 0.41068 | 0.41068 | 0.0 | 0.07 Other | | 0.06612 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270362 ave 270362 max 270362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270362 Ave neighs/atom = 135.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.501269334907, Press = 0.212637900767792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13493.461 -13493.461 -13560.374 -13560.374 258.95916 258.95916 31898.409 31898.409 1954.5547 1954.5547 26000 -13488.465 -13488.465 -13562.057 -13562.057 284.80754 284.80754 31924.069 31924.069 -207.64197 -207.64197 Loop time of 600.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.886 hours/ns, 1.664 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 | 600.2 | 600.2 | 600.2 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11012 | 0.11012 | 0.11012 | 0.0 | 0.02 Output | 0.000169 | 0.000169 | 0.000169 | 0.0 | 0.00 Modify | 0.40956 | 0.40956 | 0.40956 | 0.0 | 0.07 Other | | 0.06629 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270304 ave 270304 max 270304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270304 Ave neighs/atom = 135.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.560442713555, Press = -0.992957591732318 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13488.465 -13488.465 -13562.057 -13562.057 284.80754 284.80754 31924.069 31924.069 -207.64197 -207.64197 27000 -13492.952 -13492.952 -13561.975 -13561.975 267.12642 267.12642 31948.303 31948.303 -2211.3919 -2211.3919 Loop time of 595.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.521 hours/ns, 1.678 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 | 595.3 | 595.3 | 595.3 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 0.02 Output | 0.000177 | 0.000177 | 0.000177 | 0.0 | 0.00 Modify | 0.40379 | 0.40379 | 0.40379 | 0.0 | 0.07 Other | | 0.0657 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270304 ave 270304 max 270304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270304 Ave neighs/atom = 135.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.575260127158, Press = -0.448356850444355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13492.952 -13492.952 -13561.975 -13561.975 267.12642 267.12642 31948.303 31948.303 -2211.3919 -2211.3919 28000 -13491.996 -13491.996 -13562.255 -13562.255 271.90697 271.90697 31957.83 31957.83 -2738.864 -2738.864 Loop time of 599.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.468 hours/ns, 1.669 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 | 598.7 | 598.7 | 598.7 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.02 Output | 0.0002135 | 0.0002135 | 0.0002135 | 0.0 | 0.00 Modify | 0.40824 | 0.40824 | 0.40824 | 0.0 | 0.07 Other | | 0.06638 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270328 ave 270328 max 270328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270328 Ave neighs/atom = 135.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.566055523147, Press = 1.39407052433771 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13491.996 -13491.996 -13562.255 -13562.255 271.90697 271.90697 31957.83 31957.83 -2738.864 -2738.864 29000 -13494.223 -13494.223 -13565.618 -13565.618 276.30814 276.30814 31927.94 31927.94 -1109.3044 -1109.3044 Loop time of 600.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.770 hours/ns, 1.666 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 | 599.78 | 599.78 | 599.78 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.02 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.41662 | 0.41662 | 0.41662 | 0.0 | 0.07 Other | | 0.06641 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270342 ave 270342 max 270342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270342 Ave neighs/atom = 135.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.57686570009, Press = 2.40904608904847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13494.223 -13494.223 -13565.618 -13565.618 276.30814 276.30814 31927.94 31927.94 -1109.3044 -1109.3044 30000 -13492.763 -13492.763 -13565.43 -13565.43 281.2292 281.2292 31916.826 31916.826 52.625667 52.625667 Loop time of 597.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 166.058 hours/ns, 1.673 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 | 597.22 | 597.22 | 597.22 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.02 Output | 0.00021105 | 0.00021105 | 0.00021105 | 0.0 | 0.00 Modify | 0.40911 | 0.40911 | 0.40911 | 0.0 | 0.07 Other | | 0.06675 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270430 ave 270430 max 270430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270430 Ave neighs/atom = 135.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.570312155976, Press = 1.14093934116797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13492.763 -13492.763 -13565.43 -13565.43 281.2292 281.2292 31916.826 31916.826 52.625667 52.625667 31000 -13488.278 -13488.278 -13562.201 -13562.201 286.09085 286.09085 31909.754 31909.754 1051.514 1051.514 Loop time of 604.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.981 hours/ns, 1.654 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 | 604.14 | 604.14 | 604.14 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.02 Output | 0.00022734 | 0.00022734 | 0.00022734 | 0.0 | 0.00 Modify | 0.41912 | 0.41912 | 0.41912 | 0.0 | 0.07 Other | | 0.06703 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270616 ave 270616 max 270616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270616 Ave neighs/atom = 135.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.623422547687, Press = 0.402661997858583 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13488.278 -13488.278 -13562.201 -13562.201 286.09085 286.09085 31909.754 31909.754 1051.514 1051.514 32000 -13494.565 -13494.565 -13563.11 -13563.11 265.27512 265.27512 31880.959 31880.959 2916.1605 2916.1605 Loop time of 599.841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.622 hours/ns, 1.667 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 | 599.26 | 599.26 | 599.26 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.02 Output | 0.00019976 | 0.00019976 | 0.00019976 | 0.0 | 0.00 Modify | 0.408 | 0.408 | 0.408 | 0.0 | 0.07 Other | | 0.06661 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270528 ave 270528 max 270528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270528 Ave neighs/atom = 135.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.642875970396, Press = -0.704138843831531 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13494.565 -13494.565 -13563.11 -13563.11 265.27512 265.27512 31880.959 31880.959 2916.1605 2916.1605 33000 -13491.1 -13491.1 -13561.947 -13561.947 274.1862 274.1862 31945.678 31945.678 -1978.7936 -1978.7936 Loop time of 597.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 166.076 hours/ns, 1.673 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 | 597.29 | 597.29 | 597.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.02 Output | 0.00017019 | 0.00017019 | 0.00017019 | 0.0 | 0.00 Modify | 0.41033 | 0.41033 | 0.41033 | 0.0 | 0.07 Other | | 0.06646 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270576 ave 270576 max 270576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270576 Ave neighs/atom = 135.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.71120984109, Press = -3.6014096360155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13491.1 -13491.1 -13561.947 -13561.947 274.1862 274.1862 31945.678 31945.678 -1978.7936 -1978.7936 34000 -13493.729 -13493.729 -13562.756 -13562.756 267.13852 267.13852 31950.44 31950.44 -2490.257 -2490.257 Loop time of 602.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.346 hours/ns, 1.660 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 | 601.86 | 601.86 | 601.86 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.02 Output | 0.000173 | 0.000173 | 0.000173 | 0.0 | 0.00 Modify | 0.4146 | 0.4146 | 0.4146 | 0.0 | 0.07 Other | | 0.06625 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4396 ave 4396 max 4396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270236 ave 270236 max 270236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270236 Ave neighs/atom = 135.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.694780827418, Press = 0.772774744378917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13493.729 -13493.729 -13562.756 -13562.756 267.13852 267.13852 31950.44 31950.44 -2490.257 -2490.257 35000 -13491.377 -13491.377 -13564.908 -13564.908 284.57113 284.57113 31927.11 31927.11 -637.28387 -637.28387 Loop time of 602.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.407 hours/ns, 1.659 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 | 602.08 | 602.08 | 602.08 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.02 Output | 0.0001664 | 0.0001664 | 0.0001664 | 0.0 | 0.00 Modify | 0.41331 | 0.41331 | 0.41331 | 0.0 | 0.07 Other | | 0.06687 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270194 ave 270194 max 270194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270194 Ave neighs/atom = 135.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.684707521996, Press = 1.70265113180001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13491.377 -13491.377 -13564.908 -13564.908 284.57113 284.57113 31927.11 31927.11 -637.28387 -637.28387 36000 -13493.29 -13493.29 -13565.223 -13565.223 278.38573 278.38573 31904.89 31904.89 877.00247 877.00247 Loop time of 601.604 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 167.112 hours/ns, 1.662 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 | 601.02 | 601.02 | 601.02 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.02 Output | 0.00020783 | 0.00020783 | 0.00020783 | 0.0 | 0.00 Modify | 0.41246 | 0.41246 | 0.41246 | 0.0 | 0.07 Other | | 0.06632 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270512 ave 270512 max 270512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270512 Ave neighs/atom = 135.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.645517141168, Press = 1.34347964290325 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13493.29 -13493.29 -13565.223 -13565.223 278.38573 278.38573 31904.89 31904.89 877.00247 877.00247 37000 -13492.15 -13492.15 -13564.233 -13564.233 278.96571 278.96571 31924.444 31924.444 -336.05995 -336.05995 Loop time of 602.886 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.468 hours/ns, 1.659 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 | 602.29 | 602.29 | 602.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.02 Output | 0.00016431 | 0.00016431 | 0.00016431 | 0.0 | 0.00 Modify | 0.4147 | 0.4147 | 0.4147 | 0.0 | 0.07 Other | | 0.06645 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270674 ave 270674 max 270674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270674 Ave neighs/atom = 135.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.611195132537, Press = 0.392750069201015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13492.15 -13492.15 -13564.233 -13564.233 278.96571 278.96571 31924.444 31924.444 -336.05995 -336.05995 38000 -13492.812 -13492.812 -13561.078 -13561.078 264.19816 264.19816 31942.149 31942.149 -1594.1165 -1594.1165 Loop time of 600.922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.923 hours/ns, 1.664 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 | 600.33 | 600.33 | 600.33 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10979 | 0.10979 | 0.10979 | 0.0 | 0.02 Output | 0.00016439 | 0.00016439 | 0.00016439 | 0.0 | 0.00 Modify | 0.41173 | 0.41173 | 0.41173 | 0.0 | 0.07 Other | | 0.06763 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270612 ave 270612 max 270612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270612 Ave neighs/atom = 135.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.512892190673, Press = 0.563188437957472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13492.812 -13492.812 -13561.078 -13561.078 264.19816 264.19816 31942.149 31942.149 -1594.1165 -1594.1165 39000 -13495.372 -13495.372 -13564.006 -13564.006 265.62111 265.62111 31923.939 31923.939 -552.52669 -552.52669 Loop time of 598.483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.245 hours/ns, 1.671 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 | 597.9 | 597.9 | 597.9 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.02 Output | 0.0001679 | 0.0001679 | 0.0001679 | 0.0 | 0.00 Modify | 0.40414 | 0.40414 | 0.40414 | 0.0 | 0.07 Other | | 0.06636 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4395 ave 4395 max 4395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270136 ave 270136 max 270136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270136 Ave neighs/atom = 135.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468833967976, Press = 1.92223706653884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13495.372 -13495.372 -13564.006 -13564.006 265.62111 265.62111 31923.939 31923.939 -552.52669 -552.52669 40000 -13491.023 -13491.023 -13564.22 -13564.22 283.28232 283.28232 31890.712 31890.712 2338.5019 2338.5019 Loop time of 598.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.233 hours/ns, 1.671 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 | 597.86 | 597.86 | 597.86 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10834 | 0.10834 | 0.10834 | 0.0 | 0.02 Output | 0.00016457 | 0.00016457 | 0.00016457 | 0.0 | 0.00 Modify | 0.40875 | 0.40875 | 0.40875 | 0.0 | 0.07 Other | | 0.06617 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270374 ave 270374 max 270374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270374 Ave neighs/atom = 135.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436581053815, Press = 1.90782231586313 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13491.023 -13491.023 -13564.22 -13564.22 283.28232 283.28232 31890.712 31890.712 2338.5019 2338.5019 41000 -13495.029 -13495.029 -13563.051 -13563.051 263.25231 263.25231 31878.197 31878.197 3267.9153 3267.9153 Loop time of 595.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.415 hours/ns, 1.679 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 | 594.91 | 594.91 | 594.91 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 0.02 Output | 0.00024709 | 0.00024709 | 0.00024709 | 0.0 | 0.00 Modify | 0.40569 | 0.40569 | 0.40569 | 0.0 | 0.07 Other | | 0.06565 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270614 ave 270614 max 270614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270614 Aveom = 135.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933686278743, Press = -0.578645232421463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13480.744 -13480.744 -13557.618 -13557.618 297.50981 297.50981 31930.24 31930.24 110.10721 110.10721 42000 -13486.253 -13486.253 -13559.741 -13559.741 284.4056 284.4056 31918.585 31918.585 730.38269 730.38269 Loop time of 596.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.654 hours/ns, 1.677 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 | 595.77 | 595.77 | 595.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 0.02 Output | 0.00026953 | 0.00026953 | 0.00026953 | 0.0 | 0.00 Modify | 0.40998 | 0.40998 | 0.40998 | 0.0 | 0.07 Other | | 0.06532 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4387 ave 4387 max 4387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270216 ave 270216 max 270216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270216 Ave neighs/atom = 135.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895103148325, Press = 1.69931017809337 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13486.253 -13486.253 -13559.741 -13559.741 284.4056 284.4056 31918.585 31918.585 730.38269 730.38269 43000 -13482.628 -13482.628 -13558.251 -13558.251 292.67025 292.67025 31951.817 31951.817 -1637.8996 -1637.8996 Loop time of 589.603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.779 hours/ns, 1.696 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 | 589.03 | 589.03 | 589.03 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.02 Output | 0.00016469 | 0.00016469 | 0.00016469 | 0.0 | 0.00 Modify | 0.39995 | 0.39995 | 0.39995 | 0.0 | 0.07 Other | | 0.06488 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4394 ave 4394 max 4394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270260 ave 270260 max 270260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270260 Ave neighs/atom = 135.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867592804261, Press = -1.21584499473573 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13482.628 -13482.628 -13558.251 -13558.251 292.67025 292.67025 31951.817 31951.817 -1637.8996 -1637.8996 44000 -13480.748 -13480.748 -13557.233 -13557.233 296.00461 296.00461 31920.242 31920.242 951.99657 951.99657 Loop time of 586.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.016 hours/ns, 1.704 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 | 586.29 | 586.29 | 586.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.02 Output | 0.00016391 | 0.00016391 | 0.00016391 | 0.0 | 0.00 Modify | 0.39647 | 0.39647 | 0.39647 | 0.0 | 0.07 Other | | 0.06509 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270072 ave 270072 max 270072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270072 Ave neighs/atom = 135.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880055766539, Press = 1.98603035438912 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13480.748 -13480.748 -13557.233 -13557.233 296.00461 296.00461 31920.242 31920.242 951.99657 951.99657 45000 -13483.327 -13483.327 -13557.317 -13557.317 286.34944 286.34944 31931.977 31931.977 30.379814 30.379814 Loop time of 590.218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 163.949 hours/ns, 1.694 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 | 589.65 | 589.65 | 589.65 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10621 | 0.10621 | 0.10621 | 0.0 | 0.02 Output | 0.00016265 | 0.00016265 | 0.00016265 | 0.0 | 0.00 Modify | 0.39933 | 0.39933 | 0.39933 | 0.0 | 0.07 Other | | 0.06462 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4403 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270224 ave 270224 max 270224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270224 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893304800245, Press = -0.151447369636704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13483.327 -13483.327 -13557.317 -13557.317 286.34944 286.34944 31931.977 31931.977 30.379814 30.379814 46000 -13482.016 -13482.016 -13557.818 -13557.818 293.36093 293.36093 31932.671 31932.671 -254.8761 -254.8761 Loop time of 587.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.327 hours/ns, 1.701 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 | 587.41 | 587.41 | 587.41 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.02 Output | 0.00020793 | 0.00020793 | 0.00020793 | 0.0 | 0.00 Modify | 0.39928 | 0.39928 | 0.39928 | 0.0 | 0.07 Other | | 0.06502 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269986 ave 269986 max 269986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269986 Ave neighs/atom = 134.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890643859789, Press = 1.80130339230613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13482.016 -13482.016 -13557.818 -13557.818 293.36093 293.36093 31932.671 31932.671 -254.8761 -254.8761 47000 -13484.881 -13484.881 -13558.09 -13558.09 283.32726 283.32726 31920.247 31920.247 614.25765 614.25765 Loop time of 595.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.427 hours/ns, 1.679 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 | 594.96 | 594.96 | 594.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1071 | 0.1071 | 0.1071 | 0.0 | 0.02 Output | 0.00016886 | 0.00016886 | 0.00016886 | 0.0 | 0.00 Modify | 0.40351 | 0.40351 | 0.40351 | 0.0 | 0.07 Other | | 0.06522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4408 ave 4408 max 4408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270032 ave 270032 max 270032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270032 Ave neighs/atom = 135.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848325718725, Press = -0.387043064830706 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13484.881 -13484.881 -13558.09 -13558.09 283.32726 283.32726 31920.247 31920.247 614.25765 614.25765 48000 -13481.15 -13481.15 -13555.614 -13555.614 288.18599 288.18599 31930.286 31930.286 362.37617 362.37617 Loop time of 596.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.669 hours/ns, 1.677 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 | 595.83 | 595.83 | 595.83 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.02 Output | 0.00016458 | 0.00016458 | 0.00016458 | 0.0 | 0.00 Modify | 0.40716 | 0.40716 | 0.40716 | 0.0 | 0.07 Other | | 0.06553 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270186 ave 270186 max 270186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270186 Ave neighs/atom = 135.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783199881057, Press = 0.86714181512524 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13481.15 -13481.15 -13555.614 -13555.614 288.18599 288.18599 31930.286 31930.286 362.37617 362.37617 49000 -13482.31 -13482.31 -13558.662 -13558.662 295.48842 295.48842 31930.254 31930.254 -92.218348 -92.218348 Loop time of 601.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 167.008 hours/ns, 1.663 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 | 600.64 | 600.64 | 600.64 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.02 Output | 0.00016169 | 0.00016169 | 0.00016169 | 0.0 | 0.00 Modify | 0.41364 | 0.41364 | 0.41364 | 0.0 | 0.07 Other | | 0.06769 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4420 ave 4420 max 4420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270044 ave 270044 max 270044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270044 Ave neighs/atom = 135.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773150209817, Press = 0.417726889565935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13482.31 -13482.31 -13558.662 -13558.662 295.48842 295.48842 31930.254 31930.254 -92.218348 -92.218348 50000 -13482.562 -13482.562 -13558.531 -13558.531 294.01147 294.01147 31940.72 31940.72 -881.73997 -881.73997 Loop time of 595.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.455 hours/ns, 1.679 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 | 595.06 | 595.06 | 595.06 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10783 | 0.10783 | 0.10783 | 0.0 | 0.02 Output | 0.00016364 | 0.00016364 | 0.00016364 | 0.0 | 0.00 Modify | 0.40765 | 0.40765 | 0.40765 | 0.0 | 0.07 Other | | 0.06589 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270106 ave 270106 max 270106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270106 Ave neighs/atom = 135.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793033260722, Press = 0.987182646600825 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13482.562 -13482.562 -13558.531 -13558.531 294.01147 294.01147 31940.72 31940.72 -881.73997 -881.73997 51000 -13478.971 -13478.971 -13557.536 -13557.536 304.05296 304.05296 31888.093 31888.093 3323.5158 3323.5158 Loop time of 596.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.784 hours/ns, 1.676 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 | 596.24 | 596.24 | 596.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.02 Output | 0.00016515 | 0.00016515 | 0.00016515 | 0.0 | 0.00 Modify | 0.4083 | 0.4083 | 0.4083 | 0.0 | 0.07 Other | | 0.06576 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270204 ave 270204 max 270204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270204 Ave neighs/atom = 135.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824840969954, Press = -0.594480853978504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13478.971 -13478.971 -13557.536 -13557.536 304.05296 304.05296 31888.093 31888.093 3323.5158 3323.5158 52000 -13483.53 -13483.53 -13557.943 -13557.943 287.98815 287.98815 31964.631 31964.631 -2689.2231 -2689.2231 Loop time of 598.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.152 hours/ns, 1.672 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 | 597.56 | 597.56 | 597.56 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 0.02 Output | 0.00016505 | 0.00016505 | 0.00016505 | 0.0 | 0.00 Modify | 0.4129 | 0.4129 | 0.4129 | 0.0 | 0.07 Other | | 0.06593 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270276 ave 270276 max 270276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270276 Ave neighs/atom = 135.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868137122538, Press = 1.02256612338973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13483.53 -13483.53 -13557.943 -13557.943 287.98815 287.98815 31964.631 31964.631 -2689.2231 -2689.2231 53000 -13484.312 -13484.312 -13559.407 -13559.407 290.62341 290.62341 31907.969 31907.969 1637.1087 1637.1087 Loop time of 596.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.832 hours/ns, 1.675 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 | 596.42 | 596.42 | 596.42 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.02 Output | 0.00016383 | 0.00016383 | 0.00016383 | 0.0 | 0.00 Modify | 0.40474 | 0.40474 | 0.40474 | 0.0 | 0.07 Other | | 0.06566 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269956 ave 269956 max 269956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269956 Ave neighs/atom = 134.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918114189515, Press = 0.43504883801935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13484.312 -13484.312 -13559.407 -13559.407 290.62341 290.62341 31907.969 31907.969 1637.1087 1637.1087 54000 -13482.202 -13482.202 -13557.208 -13557.208 290.28073 290.28073 31955.173 31955.173 -1845.7221 -1845.7221 Loop time of 597.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.885 hours/ns, 1.675 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 | 596.6 | 596.6 | 596.6 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.02 Output | 0.00022334 | 0.00022334 | 0.00022334 | 0.0 | 0.00 Modify | 0.40732 | 0.40732 | 0.40732 | 0.0 | 0.07 Other | | 0.06549 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270264 ave 270264 max 270264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270264 Ave neighs/atom = 135.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933981902332, Press = 0.190704540106336 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13482.202 -13482.202 -13557.208 -13557.208 290.28073 290.28073 31955.173 31955.173 -1845.7221 -1845.7221 55000 -13482.924 -13482.924 -13557.209 -13557.209 287.49248 287.49248 31908.022 31908.022 1740.3997 1740.3997 Loop time of 589.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.709 hours/ns, 1.697 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 | 588.78 | 588.78 | 588.78 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.02 Output | 0.00016607 | 0.00016607 | 0.00016607 | 0.0 | 0.00 Modify | 0.40136 | 0.40136 | 0.40136 | 0.0 | 0.07 Other | | 0.06476 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269952 ave 269952 max 269952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269952 Ave neighs/atom = 134.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95057441364, Press = 0.739776621109897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13482.924 -13482.924 -13557.209 -13557.209 287.49248 287.49248 31908.022 31908.022 1740.3997 1740.3997 56000 -13482.143 -13482.143 -13557.24 -13557.24 290.63463 290.63463 31957.262 31957.262 -2065.3993 -2065.3993 Loop time of 587.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.122 hours/ns, 1.703 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 | 586.67 | 586.67 | 586.67 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.02 Output | 0.00016532 | 0.00016532 | 0.00016532 | 0.0 | 0.00 Modify | 0.39839 | 0.39839 | 0.39839 | 0.0 | 0.07 Other | | 0.0647 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270212 ave 270212 max 270212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270212 Ave neighs/atom = 135.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90759137769, Press = -0.436389636151356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13482.143 -13482.143 -13557.24 -13557.24 290.63463 290.63463 31957.262 31957.262 -2065.3993 -2065.3993 57000 -13483.537 -13483.537 -13560.955 -13560.955 299.61314 299.61314 31913.594 31913.594 903.31963 903.31963 Loop time of 587.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.303 hours/ns, 1.701 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 | 587.32 | 587.32 | 587.32 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.02 Output | 0.00016263 | 0.00016263 | 0.00016263 | 0.0 | 0.00 Modify | 0.39617 | 0.39617 | 0.39617 | 0.0 | 0.07 Other | | 0.06439 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269868 ave 269868 max 269868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269868 Ave neighs/atom = 134.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926494590798, Press = 1.63735121072282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13483.537 -13483.537 -13560.955 -13560.955 299.61314 299.61314 31913.594 31913.594 903.31963 903.31963 58000 -13479.376 -13479.376 -13556.762 -13556.762 299.49422 299.49422 31949.574 31949.574 -1348.1319 -1348.1319 Loop time of 589.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 163.885 hours/ns, 1.695 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 | 589.41 | 589.41 | 589.41 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.02 Output | 0.00016258 | 0.00016258 | 0.00016258 | 0.0 | 0.00 Modify | 0.40428 | 0.40428 | 0.40428 | 0.0 | 0.07 Other | | 0.06586 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4498 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270376 ave 270376 max 270376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270376 Ave neighs/atom = 135.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973492145377, Press = -0.496667052834356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13479.376 -13479.376 -13556.762 -13556.762 299.49422 299.49422 31949.574 31949.574 -1348.1319 -1348.1319 59000 -13481.252 -13481.252 -13557.59 -13557.59 295.4371 295.4371 31923.734 31923.734 504.93619 504.93619 Loop time of 592.688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.636 hours/ns, 1.687 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 | 592.11 | 592.11 | 592.11 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.02 Output | 0.00021169 | 0.00021169 | 0.00021169 | 0.0 | 0.00 Modify | 0.40529 | 0.40529 | 0.40529 | 0.0 | 0.07 Other | | 0.06532 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4487 ave 4487 max 4487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270086 ave 270086 max 270086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270086 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.992921006448, Press = 1.19275831788469 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13481.252 -13481.252 -13557.59 -13557.59 295.4371 295.4371 31923.734 31923.734 504.93619 504.93619 60000 -13482.661 -13482.661 -13556.883 -13556.883 287.24674 287.24674 31919.003 31919.003 1051.5944 1051.5944 Loop time of 586.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.039 hours/ns, 1.704 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 | 586.37 | 586.37 | 586.37 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.02 Output | 0.00016345 | 0.00016345 | 0.00016345 | 0.0 | 0.00 Modify | 0.39859 | 0.39859 | 0.39859 | 0.0 | 0.07 Other | | 0.06555 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4509 ave 4509 max 4509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270132 ave 270132 max 270132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270132 Ave neighs/atom = 135.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000104090488, Press = 0.219006801034348 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13482.661 -13482.661 -13556.883 -13556.883 287.24674 287.24674 31919.003 31919.003 1051.5944 1051.5944 61000 -13484.601 -13484.601 -13559.504 -13559.504 289.88361 289.88361 31920.313 31920.313 505.05173 505.05173 Loop time of 591.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.383 hours/ns, 1.690 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 | 591.2 | 591.2 | 591.2 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.02 Output | 0.00020702 | 0.00020702 | 0.00020702 | 0.0 | 0.00 Modify | 0.40208 | 0.40208 | 0.40208 | 0.0 | 0.07 Other | | 0.06586 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270254 ave 270254 max 270254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270254 Ave neighs/atom = 135.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976265436206, Press = 0.49470330294257 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13484.601 -13484.601 -13559.504 -13559.504 289.88361 289.88361 31920.313 31920.313 505.05173 505.05173 62000 -13480.484 -13480.484 -13557.988 -13557.988 299.94503 299.94503 31967.385 31967.385 -2777.8587 -2777.8587 Loop time of 590.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 163.909 hours/ns, 1.695 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 | 589.5 | 589.5 | 589.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.02 Output | 0.00020756 | 0.00020756 | 0.00020756 | 0.0 | 0.00 Modify | 0.40004 | 0.40004 | 0.40004 | 0.0 | 0.07 Other | | 0.0654 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4505 ave 4505 max 4505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270168 ave 270168 max 270168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270168 Ave neighs/atom = 135.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938883128623, Press = -0.535469705741939 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13480.484 -13480.484 -13557.988 -13557.988 299.94503 299.94503 31967.385 31967.385 -2777.8587 -2777.8587 63000 -13482.445 -13482.445 -13557.905 -13557.905 292.03783 292.03783 31899.14 31899.14 2383.9616 2383.9616 Loop time of 587.256 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.127 hours/ns, 1.703 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 | 586.68 | 586.68 | 586.68 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 0.02 Output | 0.00016315 | 0.00016315 | 0.00016315 | 0.0 | 0.00 Modify | 0.39914 | 0.39914 | 0.39914 | 0.0 | 0.07 Other | | 0.06465 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269924 ave 269924 max 269924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269924 Ave neighs/atom = 134.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9262778055, Press = 1.53489731424354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13482.445 -13482.445 -13557.905 -13557.905 292.03783 292.03783 31899.14 31899.14 2383.9616 2383.9616 64000 -13480.547 -13480.547 -13556.808 -13556.808 295.13788 295.13788 31942.627 31942.627 -854.5159 -854.5159 Loop time of 591.298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.249 hours/ns, 1.691 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 | 590.73 | 590.73 | 590.73 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.02 Output | 0.00026062 | 0.00026062 | 0.00026062 | 0.0 | 0.00 Modify | 0.39755 | 0.39755 | 0.39755 | 0.0 | 0.07 Other | | 0.06493 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270146 ave 270146 max 270146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270146 Ave neighs/atom = 135.073 Neighbor list builds = 0 Dangerous builds = 0 31929.9563467685 LAMMPS calculation completed