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 = 3.303 3.303 3.303 Created orthogonal box = (0 0 0) to (33.03 33.03 33.03) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.03 33.03 33.03) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36035.0999600026 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_112077942578_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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 -16093.917 -16093.917 -16180 -16180 333.15 333.15 36035.1 36035.1 2551.5546 2551.5546 1000 -16010.471 -16010.471 -16100.744 -16100.744 349.36763 349.36763 36427.061 36427.061 -5239.8402 -5239.8402 Loop time of 172.071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.502 ns/day, 47.797 hours/ns, 5.812 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 | 171.49 | 171.49 | 171.49 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.06 Output | 0.00021207 | 0.00021207 | 0.00021207 | 0.0 | 0.00 Modify | 0.40599 | 0.40599 | 0.40599 | 0.0 | 0.24 Other | | 0.06566 | | | 0.04 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16010.471 -16010.471 -16100.744 -16100.744 349.36763 349.36763 36427.061 36427.061 -5239.8402 -5239.8402 2000 -16009.026 -16009.026 -16095.209 -16095.209 333.53821 333.53821 36323.749 36323.749 977.75413 977.75413 Loop time of 172.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.932 hours/ns, 5.795 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.96 | 171.96 | 171.96 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.06 Output | 0.00021017 | 0.00021017 | 0.00021017 | 0.0 | 0.00 Modify | 0.41895 | 0.41895 | 0.41895 | 0.0 | 0.24 Other | | 0.06721 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233 ave 4233 max 4233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262210 ave 262210 max 262210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262210 Ave neighs/atom = 131.105 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16009.026 -16009.026 -16095.209 -16095.209 333.53821 333.53821 36323.749 36323.749 977.75413 977.75413 3000 -16013.096 -16013.096 -16094.565 -16094.565 315.29518 315.29518 36339.293 36339.293 6.2727467 6.2727467 Loop time of 154.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.560 ns/day, 42.853 hours/ns, 6.482 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.74 | 153.74 | 153.74 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10286 | 0.10286 | 0.10286 | 0.0 | 0.07 Output | 0.00021097 | 0.00021097 | 0.00021097 | 0.0 | 0.00 Modify | 0.36051 | 0.36051 | 0.36051 | 0.0 | 0.23 Other | | 0.0619 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262644 ave 262644 max 262644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262644 Ave neighs/atom = 131.322 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 maax neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16033.774 -16033.774 -16105.88 -16105.88 279.05914 279.05914 36310.231 36310.231 -483.28569 -483.28569 4000 -16030.701 -16030.701 -16105.736 -16105.736 290.39259 290.39259 36326.171 36326.171 -1409.0667 -1409.0667 Loop time of 174.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.600 hours/ns, 5.716 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.36 | 174.36 | 174.36 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.06 Output | 0.00021734 | 0.00021734 | 0.00021734 | 0.0 | 0.00 Modify | 0.42068 | 0.42068 | 0.42068 | 0.0 | 0.24 Other | | 0.06844 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263550 ave 263550 max 263550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263550 Ave neighs/atom = 131.775 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16030.701 -16030.701 -16105.736 -16105.736 290.39259 290.39259 36326.171 36326.171 -1409.0667 -1409.0667 5000 -16030.294 -16030.294 -16105.414 -16105.414 290.72342 290.72342 36310.524 36310.524 -334.50287 -334.50287 Loop time of 175.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.632 hours/ns, 5.712 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.47 | 174.47 | 174.47 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11202 | 0.11202 | 0.11202 | 0.0 | 0.06 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.42275 | 0.42275 | 0.42275 | 0.0 | 0.24 Other | | 0.06817 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263282 ave 263282 max 263282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263282 Ave neighs/atom = 131.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 298.129746541058, Press = -76.6611780951284 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16030.294 -16030.294 -16105.414 -16105.414 290.72342 290.72342 36310.524 36310.524 -334.50287 -334.50287 6000 -16031.164 -16031.164 -16107.392 -16107.392 295.00933 295.00933 36295.546 36295.546 6.599643 6.599643 Loop time of 169.071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.964 hours/ns, 5.915 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.47 | 168.47 | 168.47 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.06 Output | 0.00016225 | 0.00016225 | 0.00016225 | 0.0 | 0.00 Modify | 0.42544 | 0.42544 | 0.42544 | 0.0 | 0.25 Other | | 0.0662 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263374 ave 263374 max 263374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263374 Ave neighs/atom = 131.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062531765821, Press = 30.9378798120727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16031.164 -16031.164 -16107.392 -16107.392 295.00933 295.00933 36295.546 36295.546 6.599643 6.599643 7000 -16031.653 -16031.653 -16106.599 -16106.599 290.0492 290.0492 36278.675 36278.675 1030.3292 1030.3292 Loop time of 150.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.3 hours/ns, 6.208 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.5 | 160.5 | 160.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10539 | 0.10539 | 0.10539 | 0.0 | 0.07 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.40208 | 0.40208 | 0.40208 | 0.0 | 0.25 Other | | 0.06297 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263204 ave 263204 max 263204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263204 Ave neighs/atom = 131.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182277905666, Press = -5.38349204008898 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16011.254 -16011.254 -16096.488 -16096.488 329.8656 329.8656 36369.534 36369.534 -1532.065 -1532.065 8000 -16010.765 -16010.765 -16097.115 -16097.115 334.1847 334.1847 36343.964 36343.964 -389.58539 -389.58539 Loop time of 173.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.226 hours/ns, 5.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.99 | 172.99 | 172.99 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.06 Output | 0.00016779 | 0.00016779 | 0.00016779 | 0.0 | 0.00 Modify | 0.44208 | 0.44208 | 0.44208 | 0.0 | 0.25 Other | | 0.06731 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262286 ave 262286 max 262286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262286 Ave neighs/atom = 131.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498727786289, Press = 8.49143775087193 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16010.765 -16010.765 -16097.115 -16097.115 334.1847 334.1847 36343.964 36343.964 -389.58539 -389.58539 9000 -16011.266 -16011.266 -16096.961 -16096.961 331.648 331.648 36339.438 36339.438 -97.361458 -97.361458 Loop time of 173.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.266 hours/ns, 5.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.13 | 173.13 | 173.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11324 | 0.11324 | 0.11324 | 0.0 | 0.07 Output | 0.00020831 | 0.00020831 | 0.00020831 | 0.0 | 0.00 Modify | 0.44377 | 0.44377 | 0.44377 | 0.0 | 0.26 Other | | 0.06719 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4308 ave 4308 max 4308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262554 ave 262554 max 262554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262554 Ave neighs/atom = 131.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187314466704, Press = 11.2224333064957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16011.266 -16011.266 -16096.961 -16096.961 331.648 331.648 36339.438 36339.438 -97.361458 -97.361458 10000 -16014.851 -16014.851 -16098.864 -16098.864 325.14033 325.14033 36324.193 36324.193 118.27569 118.27569 Loop time of 172.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.895 hours/ns, 5.800 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 | 171.8 | 171.8 | 171.8 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.07 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.4406 | 0.4406 | 0.4406 | 0.0 | 0.26 Other | | 0.06637 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262642 ave 262642 max 262642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262642 Ave neighs/atom = 131.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.592454755143, Press = 0.646580509735084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16014.851 -16014.851 -16098.864 -16098.864 325.14033 325.14033 36324.193 36324.193 118.27569 118.27569 11000 -16008.633 -16008.633 -16096.453 -16096.453 339.87245 339.87245 36353.785 36353.785 -740.05171 -740.05171 Loop time of 151.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.034 hours/ns, 6.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.79 | 150.79 | 150.79 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10144 | 0.10144 | 0.10144 | 0.0 | 0.07 Output | 0.00020636 | 0.00020636 | 0.00020636 | 0.0 | 0.00 Modify | 0.37026 | 0.37026 | 0.37026 | 0.0 | 0.24 Other | | 0.06029 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262926 ave 262926 max 262926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262926 Ave neighs/atom = 131.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.585225910166, Press = -1.00263934435237 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16008.633 -16008.633 -16096.453 -16096.453 339.87245 339.87245 36353.785 36353.785 -740.05171 -740.05171 12000 -16010.525 -16010.525 -16097.921 -16097.921 338.22885 338.22885 36322.301 36322.301 493.12944 493.12944 Loop time of 161.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.967 hours/ns, 6.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.3 | 161.3 | 161.3 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10672 | 0.10672 | 0.10672 | 0.0 | 0.07 Output | 0.00020043 | 0.00020043 | 0.00020043 | 0.0 | 0.00 Modify | 0.40903 | 0.40903 | 0.40903 | 0.0 | 0.25 Other | | 0.06353 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262576 ave 262576 max 262576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262576 Ave neighs/atom = 131.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.698098283104, Press = 3.18843371547255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16010.525 -16010.525 -16097.921 -16097.921 338.22885 338.22885 36322.301 36322.301 493.12944 493.12944 13000 -16009.833 -16009.833 -16095.133 -16095.133 330.12062 330.12062 36396.482 36396.482 -2815.3637 -2815.3637 Loop time of 167.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.406 hours/ns, 5.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.46 | 166.46 | 166.46 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.07 Output | 0.00016986 | 0.00016986 | 0.00016986 | 0.0 | 0.00 Modify | 0.4235 | 0.4235 | 0.4235 | 0.0 | 0.25 Other | | 0.06436 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263044 ave 263044 max 263044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263044 Ave neighs/atom = 131.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844256405785, Press = 5.1328017565068 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16009.833 -16009.833 -16095.133 -16095.133 330.12062 330.12062 36396.482 36396.482 -2815.3637 -2815.3637 14000 -16012.495 -16012.495 -16098.398 -16098.398 332.45503 332.45503 36290.298 36290.298 2201.2856 2201.2856 Loop time of 171.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.577 hours/ns, 5.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.66 | 170.66 | 170.66 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11173 | 0.11173 | 0.11173 | 0.0 | 0.07 Output | 0.00044533 | 0.00044533 | 0.00044533 | 0.0 | 0.00 Modify | 0.43637 | 0.43637 | 0.43637 | 0.0 | 0.25 Other | | 0.06665 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262176 ave 262176 max 262176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262176 Ave neighs/atom = 131.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.036759116276, Press = -1.79740612377105 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16012.495 -16012.495 -16098.398 -16098.398 332.45503 332.45503 36290.298 36290.298 2201.2856 2201.2856 15000 -16009.819 -16009.819 -16096.228 -16096.228 334.41009 334.41009 36352.287 36352.287 -617.99274 -617.99274 Loop time of 171.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.608 hours/ns, 5.835 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.77 | 170.77 | 170.77 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.07 Output | 0.00016739 | 0.00016739 | 0.00016739 | 0.0 | 0.00 Modify | 0.43632 | 0.43632 | 0.43632 | 0.0 | 0.25 Other | | 0.06644 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4316 ave 4316 max 4316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263198 ave 263198 max 263198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263198 Ave neighs/atom = 131.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319131456531, Press = 4.10721184835663 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16009.819 -16009.819 -16096.228 -16096.228 334.41009 334.41009 36352.287 36352.287 -617.99274 -617.99274 16000 -16011.206 -16011.206 -16096.484 -16096.484 330.0352 330.0352 36268.494 36268.494 3704.3122 3704.3122 Loop time of 157.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.547 ns/day, 43.847 hours/ns, 6.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.29 | 157.29 | 157.29 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10371 | 0.10371 | 0.10371 | 0.0 | 0.07 Output | 0.00016777 | 0.00016777 | 0.00016777 | 0.0 | 0.00 Modify | 0.39155 | 0.39155 | 0.39155 | 0.0 | 0.25 Other | | 0.06187 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262446 ave 262446 max 262446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262446 Ave neighs/atom = 131.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943620826158, Press = 1.11575705723913 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.138 | 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 16000 -16011.206 -16011.206 -16096.484 -16096.484 330.0352 330.0352 36268.494 36268.494 3704.3122 3704.3122 17000 -16012.267 -16012.267 -16095.916 -16095.916 323.73317 323.73317 36367.041 36367.041 -1390.2589 -1390.2589 Loop time of 168.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.750 hours/ns, 5.942 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 | 167.7 | 167.7 | 167.7 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.07 Output | 0.00017007 | 0.00017007 | 0.00017007 | 0.0 | 0.00 Modify | 0.42475 | 0.42475 | 0.42475 | 0.0 | 0.25 Other | | 0.0661 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4306 ave 4306 max 4306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263270 ave 263270 max 263270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263270 Ave neighs/atom = 131.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959447784941, Press = 6.4503390095016 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16012.267 -16012.267 -16095.916 -16095.916 323.73317 323.73317 36367.041 36367.041 -1390.2589 -1390.2589 18000 -16010.102 -16010.102 -16094.819 -16094.819 327.8626 327.8626 36322.925 36322.925 1110.3798 1110.3798 Loop time of 163.904 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.529 hours/ns, 6.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.32 | 163.32 | 163.32 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.07 Output | 0.00016923 | 0.00016923 | 0.00016923 | 0.0 | 0.00 Modify | 0.41224 | 0.41224 | 0.41224 | 0.0 | 0.25 Other | | 0.06353 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262304 ave 262304 max 262304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262304 Ave neighs/atom = 131.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764521830454, Press = 0.187076211130839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.138 | 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 18000 -16010.102 -16010.102 -16094.819 -16094.819 327.8626 327.8626 36322.925 36322.925 1110.3798 1110.3798 19000 -16013.004 -16013.004 -16098.889 -16098.889 332.3846 332.3846 36309.301 36309.301 1202.4191 1202.4191 Loop time of 172.562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.934 hours/ns, 5.795 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.94 | 171.94 | 171.94 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.07 Output | 0.00021313 | 0.00021313 | 0.00021313 | 0.0 | 0.00 Modify | 0.44342 | 0.44342 | 0.44342 | 0.0 | 0.26 Other | | 0.06755 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262564 ave 262564 max 262564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262564 Ave neighs/atom = 131.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899714487973, Press = 6.77761042593917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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 -16013.004 -16013.004 -16098.889 -16098.889 332.3846 332.3846 36309.301 36309.301 1202.4191 1202.4191 20000 -16007.681 -16007.681 -16094.868 -16094.868 337.42308 337.42308 36369.506 36369.506 -1153.9216 -1153.9216 Loop time of 174.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.437 hours/ns, 5.735 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.74 | 173.74 | 173.74 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 0.07 Output | 0.00016875 | 0.00016875 | 0.00016875 | 0.0 | 0.00 Modify | 0.44674 | 0.44674 | 0.44674 | 0.0 | 0.26 Other | | 0.06732 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4332 ave 4332 max 4332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262950 ave 262950 max 262950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262950 Ave neighs/atom = 131.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107610609078, Press = 2.03806417967685 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16007.681 -16007.681 -16094.868 -16094.868 337.42308 337.42308 36369.506 36369.506 -1153.9216 -1153.9216 21000 -16015.356 -16015.356 -16100.115 -16100.115 328.02929 328.02929 36326.919 36326.919 -246.81545 -246.81545 Loop time of 174.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.391 hours/ns, 5.740 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.58 | 173.58 | 173.58 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.07 Output | 0.00027518 | 0.00027518 | 0.00027518 | 0.0 | 0.00 Modify | 0.44641 | 0.44641 | 0.44641 | 0.0 | 0.26 Other | | 0.06827 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262202 ave 262202 max 262202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262202 Ave neighs/atom = 131.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.999681446404, Press = 3.03494482388204 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16015.356 -16015.356 -16100.115 -16100.115 328.02929 328.02929 36326.919 36326.919 -246.81545 -246.81545 22000 -16010.09 -16010.09 -16096.09 -16096.09 332.82943 332.82943 36329.888 36329.888 590.09626 590.09626 Loop time of 155.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.149 hours/ns, 6.438 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 | 154.78 | 154.78 | 154.78 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 0.07 Output | 0.00020241 | 0.00020241 | 0.00020241 | 0.0 | 0.00 Modify | 0.38562 | 0.38562 | 0.38562 | 0.0 | 0.25 Other | | 0.063 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4247 ave 4247 max 4247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263186 ave 263186 max 263186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263186 Ave neighs/atom = 131.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994035464615, Press = 0.905469694832641 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.138 | 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 22000 -16010.09 -16010.09 -16096.09 -16096.09 332.82943 332.82943 36329.888 36329.888 590.09626 590.09626 23000 -16011.388 -16011.388 -16095.486 -16095.486 325.46799 325.46799 36366.899 36366.899 -1442.9104 -1442.9104 Loop time of 147.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.008 hours/ns, 6.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.11 | 147.11 | 147.11 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 0.07 Output | 0.00017126 | 0.00017126 | 0.00017126 | 0.0 | 0.00 Modify | 0.36045 | 0.36045 | 0.36045 | 0.0 | 0.24 Other | | 0.06043 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4320 ave 4320 max 4320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262732 ave 262732 max 262732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262732 Ave neighs/atom = 131.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100297030519, Press = 1.22151967352352 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16011.388 -16011.388 -16095.486 -16095.486 325.46799 325.46799 36366.899 36366.899 -1442.9104 -1442.9104 24000 -16008.99 -16008.99 -16096.519 -16096.519 338.74843 338.74843 36305.763 36305.763 1689.9283 1689.9283 Loop time of 169.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.979 hours/ns, 5.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.51 | 168.51 | 168.51 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.07 Output | 0.00023929 | 0.00023929 | 0.00023929 | 0.0 | 0.00 Modify | 0.43319 | 0.43319 | 0.43319 | 0.0 | 0.26 Other | | 0.06694 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4292 ave 4292 max 4292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262378 ave 262378 max 262378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262378 Ave neighs/atom = 131.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285526020309, Press = 1.05926057985156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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 -16008.99 -16008.99 -16096.519 -16096.519 338.74843 338.74843 36305.763 36305.763 1689.9283 1689.9283 25000 -16013.143 -16013.143 -16098.104 -16098.104 328.80696 328.80696 36359.883 36359.883 -1558.57 -1558.57 Loop time of 173.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.229 hours/ns, 5.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.99 | 172.99 | 172.99 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 0.07 Output | 0.00023452 | 0.00023452 | 0.00023452 | 0.0 | 0.00 Modify | 0.44768 | 0.44768 | 0.44768 | 0.0 | 0.26 Other | | 0.06781 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4308 ave 4308 max 4308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262900 ave 262900 max 262900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262900 Ave neighs/atom = 131.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122309753704, Press = 1.16570121013712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16013.143 -16013.143 -16098.104 -16098.104 328.80696 328.80696 36359.883 36359.883 -1558.57 -1558.57 26000 -16009.026 -16009.026 -16097.414 -16097.414 342.07112 342.07112 36336.155 36336.155 -53.174182 -53.174182 Loop time of 173.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.073 hours/ns, 5.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.43 | 172.43 | 172.43 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.07 Output | 0.0001702 | 0.0001702 | 0.0001702 | 0.0 | 0.00 Modify | 0.4455 | 0.4455 | 0.4455 | 0.0 | 0.26 Other | | 0.06824 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262518 ave 262518 max 262518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262518 Ave neighs/atom = 131.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067798093617, Press = -1.19026550439224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16009.026 -16009.026 -16097.414 -16097.414 342.07112 342.07112 36336.155 36336.155 -53.174182 -53.174182 27000 -16010.955 -16010.955 -16097.407 -16097.407 334.57811 334.57811 36384.182 36384.182 -2365.0641 -2365.0641 Loop time of 173.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.237 hours/ns, 5.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.02 | 173.02 | 173.02 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11404 | 0.11404 | 0.11404 | 0.0 | 0.07 Output | 0.00023032 | 0.00023032 | 0.00023032 | 0.0 | 0.00 Modify | 0.44601 | 0.44601 | 0.44601 | 0.0 | 0.26 Other | | 0.06857 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262760 ave 262760 max 262760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262760 Ave neighs/atom = 131.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943070045501, Press = 2.99604529154259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16010.955 -16010.955 -16097.407 -16097.407 334.57811 334.57811 36384.182 36384.182 -2365.0641 -2365.0641 28000 -16012.2 -16012.2 -16098.23 -16098.23 332.94381 332.94381 36345.459 36345.459 -440.94721 -440.94721 Loop time of 173.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.330 hours/ns, 5.748 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 | 173.36 | 173.36 | 173.36 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11447 | 0.11447 | 0.11447 | 0.0 | 0.07 Output | 0.00017067 | 0.00017067 | 0.00017067 | 0.0 | 0.00 Modify | 0.44576 | 0.44576 | 0.44576 | 0.0 | 0.26 Other | | 0.0682 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262156 ave 262156 max 262156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262156 Ave neighs/atom = 131.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940582988541, Press = -1.44047341480615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16012.2 -16012.2 -16098.23 -16098.23 332.94381 332.94381 36345.459 36345.459 -440.94721 -440.94721 29000 -16009.684 -16009.684 -16097.297 -16097.297 339.07165 339.07165 36354.182 36354.182 -791.85912 -791.85912 Loop time of 174.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.452 hours/ns, 5.733 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.79 | 173.79 | 173.79 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 0.07 Output | 0.00016974 | 0.00016974 | 0.00016974 | 0.0 | 0.00 Modify | 0.45003 | 0.45003 | 0.45003 | 0.0 | 0.26 Other | | 0.06829 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262578 ave 262578 max 262578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262578 Ave neighs/atom = 131.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091648229674, Press = 2.58804741879597 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16009.684 -16009.684 -16097.297 -16097.297 339.07165 339.07165 36354.182 36354.182 -791.85912 -791.85912 30000 -16011.424 -16011.424 -16096.935 -16096.935 330.93603 330.93603 36327.805 36327.805 598.44105 598.44105 Loop time of 158.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.547 ns/day, 43.902 hours/ns, 6.327 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 | 157.48 | 157.48 | 157.48 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 0.07 Output | 0.00016779 | 0.00016779 | 0.00016779 | 0.0 | 0.00 Modify | 0.39468 | 0.39468 | 0.39468 | 0.0 | 0.25 Other | | 0.06434 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262342 ave 262342 max 262342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262342 Ave neighs/atom = 131.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.120546331515, Press = 0.725878100603009 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16011.424 -16011.424 -16096.935 -16096.935 330.93603 330.93603 36327.805 36327.805 598.44105 598.44105 31000 -16009.736 -16009.736 -16095.671 -16095.671 332.57749 332.57749 36319.238 36319.238 1185.4973 1185.4973 Loop time of 174.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.405 hours/ns, 5.739 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.63 | 173.63 | 173.63 | 0.0 | 99.64 Neigh 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099618 | 0.099618 | 0.099618 | 0.0 | 0.07 Output | 0.00016906 | 0.00016906 | 0.00016906 | 0.0 | 0.00 Modify | 0.35841 | 0.35841 | 0.35841 | 0.0 | 0.24 Other | | 0.05819 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263082 ave 263082 max 263082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263082 Ave neighs/atom = 131.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0144058251, Press = 1.22314162462289 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16018.85 -16018.85 -16101.996 -16101.996 321.78359 321.78359 36336.927 36336.927 -868.36968 -868.36968 32000 -16018.045 -16018.045 -16101.314 -16101.314 322.25989 322.25989 36301.976 36301.976 756.6319 756.6319 Loop time of 173.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.160 hours/ns, 5.768 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.75 | 172.75 | 172.75 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.07 Output | 0.00016998 | 0.00016998 | 0.00016998 | 0.0 | 0.00 Modify | 0.44132 | 0.44132 | 0.44132 | 0.0 | 0.25 Other | | 0.06775 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263048 ave 263048 max 263048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263048 Ave neighs/atom = 131.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.101820282587, Press = -1.02738777431194 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16018.045 -16018.045 -16101.314 -16101.314 322.25989 322.25989 36301.976 36301.976 756.6319 756.6319 33000 -16018.947 -16018.947 -16100.497 -16100.497 315.60862 315.60862 36351.647 36351.647 -1511.8834 -1511.8834 Loop time of 169.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.978 hours/ns, 5.913 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.52 | 168.52 | 168.52 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.07 Output | 0.00017013 | 0.00017013 | 0.00017013 | 0.0 | 0.00 Modify | 0.42689 | 0.42689 | 0.42689 | 0.0 | 0.25 Other | | 0.06504 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4326 ave 4326 max 4326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263304 ave 263304 max 263304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263304 Ave neighs/atom = 131.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122088197504, Press = -1.09569899756254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16018.947 -16018.947 -16100.497 -16100.497 315.60862 315.60862 36351.647 36351.647 -1511.8834 -1511.8834 34000 -16021.589 -16021.589 -16100.486 -16100.486 305.33966 305.33966 36286.702 36286.702 1717.1316 1717.1316 Loop time of 173.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.193 hours/ns, 5.764 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.87 | 172.87 | 172.87 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11368 | 0.11368 | 0.11368 | 0.0 | 0.07 Output | 0.00021423 | 0.00021423 | 0.00021423 | 0.0 | 0.00 Modify | 0.44353 | 0.44353 | 0.44353 | 0.0 | 0.26 Other | | 0.06784 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4288 ave 4288 max 4288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262954 ave 262954 max 262954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262954 Ave neighs/atom = 131.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199760163658, Press = 0.366515878923293 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2ce cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16041.93 -16041.93 -16111.941 -16111.941 270.95023 270.95023 36202.374 36202.374 3892.8003 3892.8003 35000 -16042.324 -16042.324 -16112.184 -16112.184 270.36515 270.36515 36290.346 36290.346 -764.83282 -764.83282 Loop time of 175.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.661 hours/ns, 5.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.56 | 174.56 | 174.56 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.06 Output | 0.00017069 | 0.00017069 | 0.00017069 | 0.0 | 0.00 Modify | 0.44406 | 0.44406 | 0.44406 | 0.0 | 0.25 Other | | 0.06618 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265050 ave 265050 max 265050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265050 Ave neighs/atom = 132.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.687168700365, Press = -0.488442074945942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16042.324 -16042.324 -16112.184 -16112.184 270.36515 270.36515 36290.346 36290.346 -764.83282 -764.83282 36000 -16039.693 -16039.693 -16109.18 -16109.18 268.92209 268.92209 36267.214 36267.214 957.16547 957.16547 Loop time of 175.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.672 hours/ns, 5.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.6 | 174.6 | 174.6 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11261 | 0.11261 | 0.11261 | 0.0 | 0.06 Output | 0.00017092 | 0.00017092 | 0.00017092 | 0.0 | 0.00 Modify | 0.44495 | 0.44495 | 0.44495 | 0.0 | 0.25 Other | | 0.06598 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4258 ave 4258 max 4258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264340 ave 264340 max 264340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264340 Ave neighs/atom = 132.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.639098336603, Press = -0.992087356338385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16039.693 -16039.693 -16109.18 -16109.18 268.92209 268.92209 36267.214 36267.214 957.16547 957.16547 37000 -16040.771 -16040.771 -16112.639 -16112.639 278.13386 278.13386 36261.965 36261.965 833.00461 833.00461 Loop time of 175.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.643 hours/ns, 5.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.49 | 174.49 | 174.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11299 | 0.11299 | 0.11299 | 0.0 | 0.06 Output | 0.00020905 | 0.00020905 | 0.00020905 | 0.0 | 0.00 Modify | 0.44368 | 0.44368 | 0.44368 | 0.0 | 0.25 Other | | 0.06674 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264202 ave 264202 max 264202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264202 Ave neighs/atom = 132.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.674836067129, Press = 0.386695096217029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16040.771 -16040.771 -16112.639 -16112.639 278.13386 278.13386 36261.965 36261.965 833.00461 833.00461 38000 -16040.72 -16040.72 -16109.832 -16109.832 267.47207 267.47207 36301.211 36301.211 -652.51685 -652.51685 Loop time of 174.898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.583 hours/ns, 5.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.28 | 174.28 | 174.28 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.06 Output | 0.00021481 | 0.00021481 | 0.00021481 | 0.0 | 0.00 Modify | 0.44251 | 0.44251 | 0.44251 | 0.0 | 0.25 Other | | 0.06654 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264694 ave 264694 max 264694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264694 Ave neighs/atom = 132.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.581463399981, Press = -1.72183931610357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16040.72 -16040.72 -16109.832 -16109.832 267.47207 267.47207 36301.211 36301.211 -652.51685 -652.51685 39000 -16041.822 -16041.822 -16112.896 -16112.896 275.06493 275.06493 36286.968 36286.968 -551.27594 -551.27594 Loop time of 174.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.371 hours/ns, 5.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.51 | 173.51 | 173.51 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11431 | 0.11431 | 0.11431 | 0.0 | 0.07 Output | 0.00016917 | 0.00016917 | 0.00016917 | 0.0 | 0.00 Modify | 0.44432 | 0.44432 | 0.44432 | 0.0 | 0.26 Other | | 0.06692 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264042 ave 264042 max 264042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264042 Ave neighs/atom = 132.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.570892765051, Press = 1.1352473847981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16041.822 -16041.822 -16112.896 -16112.896 275.06493 275.06493 36286.968 36286.968 -551.27594 -551.27594 40000 -16037.397 -16037.397 -16111.234 -16111.234 285.75553 285.75553 36289.379 36289.379 -353.90722 -353.90722 Loop time of 170.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.260 hours/ns, 5.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.53 | 169.53 | 169.53 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.07 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.43084 | 0.43084 | 0.43084 | 0.0 | 0.25 Other | | 0.06601 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264582 ave 264582 max 264582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264582 Ave neighs/atom = 132.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.603288184143, Press = -1.17965946732911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16037.397 -16037.397 -16111.234 -16111.234 285.75553 285.75553 36289.379 36289.379 -353.90722 -353.90722 41000 -16041.976 -16041.976 -16109.829 -16109.829 262.59953 262.59953 36257.369 36257.369 1308.1865 1308.1865 Loop time of 149.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.411 hours/ns, 6.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.56 | 148.56 | 148.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098757 | 0.098757 | 0.098757 | 0.0 | 0.07 Output | 0.00017121 | 0.00017121 | 0.00017121 | 0.0 | 0.00 Modify | 0.36128 | 0.36128 | 0.36128 | 0.0 | 0.24 Other | | 0.05963 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4234 ave 4234 max 4234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264490 ave 264490 max 264490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264490 Ave neighs/atom = 132.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.587539748264, Press = 0.100264233367219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16041.976 -16041.976 -16109.829 -16109.829 262.59953 262.59953 36257.369 36257.369 1308.1865 1308.1865 42000 -16036.252 -16036.252 -16109.024 -16109.024 281.63374 281.63374 36303.152 36303.152 -759.74008 -759.74008 Loop time of 149.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.525 hours/ns, 6.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.97 | 148.97 | 148.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099178 | 0.099178 | 0.099178 | 0.0 | 0.07 Output | 0.00017027 | 0.00017027 | 0.00017027 | 0.0 | 0.00 Modify | 0.36069 | 0.36069 | 0.36069 | 0.0 | 0.24 Other | | 0.05896 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252 ave 4252 max 4252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264502 ave 264502 max 264502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264502 Ave neighs/atom = 132.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.637172521324, Press = 0.014116916600817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16036.252 -16036.252 -16109.024 -16109.024 281.63374 281.63374 36303.152 36303.152 -759.74008 -759.74008 43000 -16042.046 -16042.046 -16110.417 -16110.417 264.60045 264.60045 36301.479 36301.479 -977.33702 -977.33702 Loop time of 149.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.553 hours/ns, 6.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.07 | 149.07 | 149.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10026 | 0.10026 | 0.10026 | 0.0 | 0.07 Output | 0.00017316 | 0.00017316 | 0.00017316 | 0.0 | 0.00 Modify | 0.36105 | 0.36105 | 0.36105 | 0.0 | 0.24 Other | | 0.05917 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4308 ave 4308 max 4308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263820 ave 263820 max 263820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263820 Ave neighs/atom = 131.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.664588604994, Press = 0.092316460633631 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16042.046 -16042.046 -16110.417 -16110.417 264.60045 264.60045 36301.479 36301.479 -977.33702 -977.33702 44000 -16038.711 -16038.711 -16111.802 -16111.802 282.87015 282.87015 36302.864 36302.864 -1186.4879 -1186.4879 Loop time of 167.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.398 hours/ns, 5.987 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.44 | 166.44 | 166.44 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 0.07 Output | 0.00016969 | 0.00016969 | 0.00016969 | 0.0 | 0.00 Modify | 0.41721 | 0.41721 | 0.41721 | 0.0 | 0.25 Other | | 0.06473 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264098 ave 264098 max 264098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264098 Ave neighs/atom = 132.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.615029434264, Press = -0.0477241668282576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16038.711 -16038.711 -16111.802 -16111.802 282.87015 282.87015 36302.864 36302.864 -1186.4879 -1186.4879 45000 -16041.096 -16041.096 -16110.118 -16110.118 267.12601 267.12601 36266.065 36266.065 858.97573 858.97573 Loop time of 175.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.865 hours/ns, 5.685 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.28 | 175.28 | 175.28 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.06 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.44806 | 0.44806 | 0.44806 | 0.0 | 0.25 Other | | 0.06752 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264096 ave 264096 max 264096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264096 Ave neighs/atom = 132.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.546683988249, Press = -1.68806961552106 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16041.096 -16041.096 -16110.118 -16110.118 267.12601 267.12601 36266.065 36266.065 858.97573 858.97573 46000 -16041.727 -16041.727 -16112.133 -16112.133 272.47974 272.47974 36257.053 36257.053 944.7378 944.7378 Loop time of 176.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.895 hours/ns, 5.681 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.39 | 175.39 | 175.39 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.06 Output | 0.00021107 | 0.00021107 | 0.00021107 | 0.0 | 0.00 Modify | 0.44782 | 0.44782 | 0.44782 | 0.0 | 0.25 Other | | 0.06665 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4250 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264406 ave 264406 max 264406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264406 Ave neighs/atom = 132.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.577297488521, Press = 0.660503760260791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16041.727 -16041.727 -16112.133 -16112.133 272.47974 272.47974 36257.053 36257.053 944.7378 944.7378 47000 -16038.862 -16038.862 -16109.268 -16109.268 272.47815 272.47815 36278.15 36278.15 445.67913 445.67913 Loop time of 157.074 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.632 hours/ns, 6.366 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.52 | 156.52 | 156.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 0.07 Output | 0.00016947 | 0.00016947 | 0.00016947 | 0.0 | 0.00 Modify | 0.38737 | 0.38737 | 0.38737 | 0.0 | 0.25 Other | | 0.06244 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264574 ave 264574 max 264574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264574 Ave neighs/atom = 132.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.5914659303, Press = -0.563608616807524 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16038.862 -16038.862 -16109.268 -16109.268 272.47815 272.47815 36278.15 36278.15 445.67913 445.67913 48000 -16041.64 -16041.64 -16111.736 -16111.736 271.27719 271.27719 36251.156 36251.156 1340.78 1340.78 Loop time of 148.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.352 hours/ns, 6.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.35 | 148.35 | 148.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099199 | 0.099199 | 0.099199 | 0.0 | 0.07 Output | 0.0002094 | 0.0002094 | 0.0002094 | 0.0 | 0.00 Modify | 0.36008 | 0.36008 | 0.36008 | 0.0 | 0.24 Other | | 0.06001 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264248 ave 264248 max 264248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264248 Ave neighs/atom = 132.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.641033937812, Press = 0.665418257773313 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16041.64 -16041.64 -16111.736 -16111.736 271.27719 271.27719 36251.156 36251.156 1340.78 1340.78 49000 -16040.259 -16040.259 -16110.904 -16110.904 273.40161 273.40161 36315.597 36315.597 -1723.576 -1723.576 Loop time of 149.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.515 hours/ns, 6.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.93 | 148.93 | 148.93 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.07 Output | 0.00017124 | 0.00017124 | 0.00017124 | 0.0 | 0.00 Modify | 0.36086 | 0.36086 | 0.36086 | 0.0 | 0.24 Other | | 0.05975 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264646 ave 264646 max 264646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264646 Ave neighs/atom = 132.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.64648575134, Press = -0.234229709202756 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16040.259 -16040.259 -16110.904 -16110.904 273.40161 273.40161 36315.597 36315.597 -1723.576 -1723.576 50000 -16041.719 -16041.719 -16110.564 -16110.564 266.43975 266.43975 36316.255 36316.255 -1732.1333 -1732.1333 Loop time of 148.572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.270 hours/ns, 6.731 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.05 | 148.05 | 148.05 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099987 | 0.099987 | 0.099987 | 0.0 | 0.07 Output | 0.00017015 | 0.00017015 | 0.00017015 | 0.0 | 0.00 Modify | 0.36137 | 0.36137 | 0.36137 | 0.0 | 0.24 Other | | 0.06035 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263892 ave 263892 max 263892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263892 Ave neighs/atom = 131.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.53961695462, Press = -0.419617296711173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16041.719 -16041.719 -16110.564 -16110.564 266.43975 266.43975 36316.255 36316.255 -1732.1333 -1732.1333 51000 -16041.019 -16041.019 -16110.631 -16110.631 269.40804 269.40804 36255.507 36255.507 1303.6343 1303.6343 Loop time of 148.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.248 hours/ns, 6.734 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.97 | 147.97 | 147.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099609 | 0.099609 | 0.099609 | 0.0 | 0.07 Output | 0.00020768 | 0.00020768 | 0.00020768 | 0.0 | 0.00 Modify | 0.363 | 0.363 | 0.363 | 0.0 | 0.24 Other | | 0.06024 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263998 ave 263998 max 263998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263998 Ave neighs/atom = 131.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.530524391527, Press = -0.518435825252699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16041.019 -16041.019 -16110.631 -16110.631 269.40804 269.40804 36255.507 36255.507 1303.6343 1303.6343 52000 -16040.623 -16040.623 -16111.899 -16111.899 275.84623 275.84623 36259.719 36259.719 1020.1328 1020.1328 Loop time of 160.421 on 1 procs for 1000 steps with 2000 atoms Performance: 0.539 ns/day, 44.562 hours/ns, 6.234 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 | 159.85 | 159.85 | 159.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 0.07 Output | 0.00021797 | 0.00021797 | 0.00021797 | 0.0 | 0.00 Modify | 0.39996 | 0.39996 | 0.39996 | 0.0 | 0.25 Other | | 0.06332 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264516 ave 264516 max 264516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264516 Ave neighs/atom = 132.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46860612237, Press = 0.0853072614142592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16040.623 -16040.623 -16111.899 -16111.899 275.84623 275.84623 36259.719 36259.719 1020.1328 1020.1328 53000 -16042.024 -16042.024 -16113.007 -16113.007 274.70974 274.70974 36242.418 36242.418 1770.7633 1770.7633 Loop time of 168.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.872 hours/ns, 5.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.14 | 168.14 | 168.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11039 | 0.11039 | 0.11039 | 0.0 | 0.07 Output | 0.00017075 | 0.00017075 | 0.00017075 | 0.0 | 0.00 Modify | 0.42446 | 0.42446 | 0.42446 | 0.0 | 0.25 Other | | 0.0653 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264598 ave 264598 max 264598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264598 Ave neighs/atom = 132.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46348301698, Press = -0.571277684648407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16042.024 -16042.024 -16113.007 -16113.007 274.70974 274.70974 36242.418 36242.418 1770.7633 1770.7633 54000 -16040.26 -16040.26 -16111.262 -16111.262 274.78557 274.78557 36276.563 36276.563 320.37966 320.37966 Loop time of 149.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.463 hours/ns, 6.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.74 | 148.74 | 148.74 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 0.07 Output | 0.00017059 | 0.00017059 | 0.00017059 | 0.0 | 0.00 Modify | 0.36242 | 0.36242 | 0.36242 | 0.0 | 0.24 Other | | 0.0595 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4288 ave 4288 max 4288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264924 ave 264924 max 264924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264924 Ave neighs/atom = 132.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.481169434707, Press = 0.297403745224545 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16040.26 -16040.26 -16111.262 -16111.262 274.78557 274.78557 36276.563 36276.563 320.37966 320.37966 55000 -16038.805 -16038.805 -16111.007 -16111.007 279.42924 279.42924 36304.816 36304.816 -1381.1006 -1381.1006 Loop time of 148.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.315 hours/ns, 6.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.21 | 148.21 | 148.21 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.07 Output | 0.00017136 | 0.00017136 | 0.00017136 | 0.0 | 0.00 Modify | 0.36072 | 0.36072 | 0.36072 | 0.0 | 0.24 Other | | 0.05959 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264418 ave 264418 max 264418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264418 Ave neighs/atom = 132.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466030227724, Press = -0.43014172152234 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16038.805 -16038.805 -16111.007 -16111.007 279.42924 279.42924 36304.816 36304.816 -1381.1006 -1381.1006 56000 -16041.739 -16041.739 -16111.896 -16111.896 271.51695 271.51695 36256.888 36256.888 906.61769 906.61769 Loop time of 148.683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.301 hours/ns, 6.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.16 | 148.16 | 148.16 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099029 | 0.099029 | 0.099029 | 0.0 | 0.07 Output | 0.00017027 | 0.00017027 | 0.00017027 | 0.0 | 0.00 Modify | 0.36042 | 0.36042 | 0.36042 | 0.0 | 0.24 Other | | 0.05952 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226 ave 4226 max 4226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264202 ave 264202 max 264202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264202 Ave neighs/atom = 132.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457489773153, Press = -0.728679589434638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16041.739 -16041.739 -16111.896 -16111.896 271.51695 271.51695 36256.888 36256.888 906.61769 906.61769 57000 -16039.307 -16039.307 -16110.814 -16110.814 276.73715 276.73715 36299.076 36299.076 -889.74341 -889.74341 Loop time of 148.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.345 hours/ns, 6.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.32 | 148.32 | 148.32 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09934 | 0.09934 | 0.09934 | 0.0 | 0.07 Output | 0.00017344 | 0.00017344 | 0.00017344 | 0.0 | 0.00 Modify | 0.36071 | 0.36071 | 0.36071 | 0.0 | 0.24 Other | | 0.05991 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264852 ave 264852 max 264852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264852 Ave neighs/atom = 132.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491170152831, Press = 0.582007234788532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16039.307 -16039.307 -16110.814 -16110.814 276.73715 276.73715 36299.076 36299.076 -889.74341 -889.74341 58000 -16038.803 -16038.803 -16111.312 -16111.312 280.61889 280.61889 36316.69 36316.69 -1851.2315 -1851.2315 Loop time of 148.595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.276 hours/ns, 6.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.07 | 148.07 | 148.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.07 Output | 0.00017027 | 0.00017027 | 0.00017027 | 0.0 | 0.00 Modify | 0.36067 | 0.36067 | 0.36067 | 0.0 | 0.24 Other | | 0.05946 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264082 ave 264082 max 264082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264082 Ave neighs/atom = 132.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.48890130608, Press = -0.520044138126916 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16038.803 -16038.803 -16111.312 -16111.312 280.61889 280.61889 36316.69 36316.69 -1851.2315 -1851.2315 59000 -16040.757 -16040.757 -16110.155 -16110.155 268.57727 268.57727 36278.691 36278.691 288.09039 288.09039 Loop time of 148.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.305 hours/ns, 6.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.18 | 148.18 | 148.18 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099915 | 0.099915 | 0.099915 | 0.0 | 0.07 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.36089 | 0.36089 | 0.36089 | 0.0 | 0.24 Other | | 0.0598 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263940 ave 263940 max 263940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263940 Ave neighs/atom = 131.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475762875023, Press = -1.05423002146998 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16040.757 -16040.757 -16110.155 -16110.155 268.57727 268.57727 36278.691 36278.691 288.09039 288.09039 60000 -16040.705 -16040.705 -16111.464 -16111.464 273.84433 273.84433 36293.995 36293.995 -828.29257 -828.29257 Loop time of 148.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.376 hours/ns, 6.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.43 | 148.43 | 148.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.07 Output | 0.00021609 | 0.00021609 | 0.00021609 | 0.0 | 0.00 Modify | 0.36193 | 0.36193 | 0.36193 | 0.0 | 0.24 Other | | 0.05931 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4314 ave 4314 max 4314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264226 ave 264226 max 264226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264226 Ave neighs/atom = 132.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425443782808, Press = -0.267366284741409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16040.705 -16040.705 -16111.464 -16111.464 273.84433 273.84433 36293.995 36293.995 -828.29257 -828.29257 61000 -16039.778 -16039.778 -16112.05 -16112.05 279.70173 279.70173 36276.757 36276.757 60.401968 60.401968 Loop time of 148.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.376 hours/ns, 6.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.43 | 148.43 | 148.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099276 | 0.099276 | 0.099276 | 0.0 | 0.07 Output | 0.00016937 | 0.00016937 | 0.00016937 | 0.0 | 0.00 Modify | 0.36067 | 0.36067 | 0.36067 | 0.0 | 0.24 Other | | 0.05981 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264530 ave 264530 max 264530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264530 Ave neighs/atom = 132.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392295107798, Press = -0.593026262696433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16039.778 -16039.778 -16112.05 -16112.05 279.70173 279.70173 36276.757 36276.757 60.401968 60.401968 62000 -16042.021 -16042.021 -16112.264 -16112.264 271.84588 271.84588 36246.536 36246.536 1654.1987 1654.1987 Loop time of 148.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.366 hours/ns, 6.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.4 | 148.4 | 148.4 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.07 Output | 0.00017133 | 0.00017133 | 0.00017133 | 0.0 | 0.00 Modify | 0.36159 | 0.36159 | 0.36159 | 0.0 | 0.24 Other | | 0.05958 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264590 ave 264590 max 264590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264590 Ave neighs/atom = 132.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385295208549, Press = -0.693426971833558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16042.021 -16042.021 -16112.264 -16112.264 271.84588 271.84588 36246.536 36246.536 1654.1987 1654.1987 63000 -16040.238 -16040.238 -16110.239 -16110.239 270.91348 270.91348 36260.934 36260.934 1183.5368 1183.5368 Loop time of 149.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.439 hours/ns, 6.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.66 | 148.66 | 148.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 0.07 Output | 0.0001691 | 0.0001691 | 0.0001691 | 0.0 | 0.00 Modify | 0.36227 | 0.36227 | 0.36227 | 0.0 | 0.24 Other | | 0.05946 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4290 ave 4290 max 4290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264594 ave 264594 max 264594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264594 Ave neighs/atom = 132.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386177544683, Press = 0.135263578047654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16040.238 -16040.238 -16110.239 -16110.239 270.91348 270.91348 36260.934 36260.934 1183.5368 1183.5368 64000 -16041.171 -16041.171 -16111.975 -16111.975 274.02182 274.02182 36286.318 36286.318 -364.41086 -364.41086 Loop time of 148.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.334 hours/ns, 6.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.28 | 148.28 | 148.28 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10123 | 0.10123 | 0.10123 | 0.0 | 0.07 Output | 0.00017117 | 0.00017117 | 0.00017117 | 0.0 | 0.00 Modify | 0.36139 | 0.36139 | 0.36139 | 0.0 | 0.24 Other | | 0.05965 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4306 ave 4306 max 4306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264412 ave 264412 max 264412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264412 Ave neighs/atom = 132.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362973916569, Press = -1.02397902989555 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16041.171 -16041.171 -16111.975 -16111.975 274.02182 274.02182 36286.318 36286.318 -364.41086 -364.41086 65000 -16037.329 -16037.329 -16109.03 -16109.03 277.49054 277.49054 36229.674 36229.674 3098.1464 3098.1464 Loop time of 148.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.301 hours/ns, 6.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.16 | 148.16 | 148.16 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099317 | 0.099317 | 0.099317 | 0.0 | 0.07 Output | 0.00017249 | 0.00017249 | 0.00017249 | 0.0 | 0.00 Modify | 0.36031 | 0.36031 | 0.36031 | 0.0 | 0.24 Other | | 0.05947 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264198 ave 264198 max 264198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264198 Ave neighs/atom = 132.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384689921277, Press = -0.449281642644071 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16037.329 -16037.329 -16109.03 -16109.03 277.49054 277.49054 36229.674 36229.674 3098.1464 3098.1464 66000 -16042.58 -16042.58 -16112.856 -16112.856 271.97746 271.97746 36275.504 36275.504 -111.68179 -111.68179 Loop time of 149.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.432 hours/ns, 6.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.63 | 148.63 | 148.63 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099983 | 0.099983 | 0.099983 | 0.0 | 0.07 Output | 0.00016841 | 0.00016841 | 0.00016841 | 0.0 | 0.00 Modify | 0.36079 | 0.36079 | 0.36079 | 0.0 | 0.24 Other | | 0.05965 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264564 ave 264564 max 264564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264564 Ave neighs/atom = 132.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390330028225, Press = -0.278292203834747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16042.58 -16042.58 -16112.856 -16112.856 271.97746 271.97746 36275.504 36275.504 -111.68179 -111.68179 67000 -16038.68 -16038.68 -16111.055 -16111.055 280.09924 280.09924 36247.877 36247.877 1752.0388 1752.0388 Loop time of 151.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.060 hours/ns, 6.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.88 | 150.88 | 150.88 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 0.07 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.36904 | 0.36904 | 0.36904 | 0.0 | 0.24 Other | | 0.06044 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264362 ave 264362 max 264362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264362 Ave neighs/atom = 132.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386132338459, Press = -0.15421285127619 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16038.68 -16038.68 -16111.055 -16111.055 280.09924 280.09924 36247.877 36247.877 1752.0388 1752.0388 68000 -16040.909 -16040.909 -16112.09 -16112.09 275.48008 275.48008 36311.001 36311.001 -1838.1309 -1838.1309 Loop time of 156.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.534 hours/ns, 6.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.17 | 156.17 | 156.17 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 0.07 Output | 0.00017117 | 0.00017117 | 0.00017117 | 0.0 | 0.00 Modify | 0.38589 | 0.38589 | 0.38589 | 0.0 | 0.25 Other | | 0.06243 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264776 ave 264776 max 264776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264776 Ave neighs/atom = 132.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379685454751, Press = -0.0518039989870939 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16040.909 -16040.909 -16112.09 -16112.09 275.48008 275.48008 36311.001 36311.001 -1838.1309 -1838.1309 69000 -16040.508 -16040.508 -16111.004 -16111.004 272.82785 272.82785 36291.952 36291.952 -516.72297 -516.72297 Loop time of 149.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.396 hours/ns, 6.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.5 | 148.5 | 148.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099317 | 0.099317 | 0.099317 | 0.0 | 0.07 Output | 0.00017072 | 0.00017072 | 0.00017072 | 0.0 | 0.00 Modify | 0.36103 | 0.36103 | 0.36103 | 0.0 | 0.24 Other | | 0.05993 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264316 ave 264316 max 264316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264316 Ave neighs/atom = 132.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406729714862, Press = 0.0858821550561778 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16040.508 -16040.508 -16111.004 -16111.004 272.82785 272.82785 36291.952 36291.952 -516.72297 -516.72297 70000 -16036.597 -16036.597 -16109.441 -16109.441 281.91495 281.91495 36332.221 36332.221 -2205.4938 -2205.4938 Loop time of 149.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.541 hours/ns, 6.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.03 | 149.03 | 149.03 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.07 Output | 0.00016973 | 0.00016973 | 0.00016973 | 0.0 | 0.00 Modify | 0.3606 | 0.3606 | 0.3606 | 0.0 | 0.24 Other | | 0.06056 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4298 ave 4298 max 4298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264332 ave 264332 max 264332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264332 Ave neighs/atom = 132.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409088260313, Press = -0.458880166203889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16036.597 -16036.597 -16109.441 -16109.441 281.91495 281.91495 36332.221 36332.221 -2205.4938 -2205.4938 71000 -16041.191 -16041.191 -16110.436 -16110.436 267.98766 267.98766 36254.844 36254.844 1446.3471 1446.3471 Loop time of 149.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.399 hours/ns, 6.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.52 | 148.52 | 148.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099753 | 0.099753 | 0.099753 | 0.0 | 0.07 Output | 0.00017204 | 0.00017204 | 0.00017204 | 0.0 | 0.00 Modify | 0.36006 | 0.36006 | 0.36006 | 0.0 | 0.24 Other | | 0.05974 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263606 ave 263606 max 263606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263606 Ave neighs/atom = 131.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426818890779, Press = -0.561785663156415 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16041.191 -16041.191 -16110.436 -16110.436 267.98766 267.98766 36254.844 36254.844 1446.3471 1446.3471 72000 -16042.758 -16042.758 -16112.691 -16112.691 270.64604 270.64604 36275.048 36275.048 10.514473 10.514473 Loop time of 148.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.368 hours/ns, 6.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.41 | 148.41 | 148.41 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099834 | 0.099834 | 0.099834 | 0.0 | 0.07 Output | 0.00020868 | 0.00020868 | 0.00020868 | 0.0 | 0.00 Modify | 0.36027 | 0.36027 | 0.36027 | 0.0 | 0.24 Other | | 0.05941 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264498 ave 264498 max 264498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264498 Ave neighs/atom = 132.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445633045756, Press = 0.00159192396128871 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16042.758 -16042.758 -16112.691 -16112.691 270.64604 270.64604 36275.048 36275.048 10.514473 10.514473 73000 -16040.372 -16040.372 -16111.593 -16111.593 275.63294 275.63294 36259.541 36259.541 1223.0905 1223.0905 Loop time of 148.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.272 hours/ns, 6.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.06 | 148.06 | 148.06 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.07 Output | 0.00017088 | 0.00017088 | 0.00017088 | 0.0 | 0.00 Modify | 0.36044 | 0.36044 | 0.36044 | 0.0 | 0.24 Other | | 0.05972 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264484 ave 264484 max 264484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264484 Ave neighs/atom = 132.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426387708632, Press = -0.11518768905608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16040.372 -16040.372 -16111.593 -16111.593 275.63294 275.63294 36259.541 36259.541 1223.0905 1223.0905 74000 -16037.008 -16037.008 -16108.542 -16108.542 276.84391 276.84391 36285.524 36285.524 278.25352 278.25352 Loop time of 149.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.416 hours/ns, 6.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.58 | 148.58 | 148.58 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.07 Output | 0.00017294 | 0.00017294 | 0.00017294 | 0.0 | 0.00 Modify | 0.36042 | 0.36042 | 0.36042 | 0.0 | 0.24 Other | | 0.05961 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264662 ave 264662 max 264662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264662 Ave neighs/atom = 132.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441854390245, Press = 0.372113039058863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16037.008 -16037.008 -16108.542 -16108.542 276.84391 276.84391 36285.524 36285.524 278.25352 278.25352 75000 -16041.955 -16041.955 -16111.178 -16111.178 267.9025 267.9025 36315.962 36315.962 -1918.992 -1918.992 Loop time of 148.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.290 hours/ns, 6.727 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.12 | 148.12 | 148.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10061 | 0.10061 | 0.10061 | 0.0 | 0.07 Output | 0.00021489 | 0.00021489 | 0.00021489 | 0.0 | 0.00 Modify | 0.36032 | 0.36032 | 0.36032 | 0.0 | 0.24 Other | | 0.05926 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242 ave 4242 max 4242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263848 ave 263848 max 263848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263848 Ave neighs/atom = 131.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466567029297, Press = -0.707550114299306 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16041.955 -16041.955 -16111.178 -16111.178 267.9025 267.9025 36315.962 36315.962 -1918.992 -1918.992 76000 -16042.23 -16042.23 -16110.31 -16110.31 263.47768 263.47768 36244.38 36244.38 2177.7234 2177.7234 Loop time of 149.109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.419 hours/ns, 6.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.59 | 148.59 | 148.59 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 0.07 Output | 0.0013519 | 0.0013519 | 0.0013519 | 0.0 | 0.00 Modify | 0.36017 | 0.36017 | 0.36017 | 0.0 | 0.24 Other | | 0.05986 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263980 ave 263980 max 263980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263980 Ave neighs/atom = 131.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459241173947, Press = 0.561558224515718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16042.23 -16042.23 -16110.31 -16110.31 263.47768 263.47768 36244.38 36244.38 2177.7234 2177.7234 77000 -16040.082 -16040.082 -16111.846 -16111.846 277.7337 277.7337 36262.536 36262.536 881.23666 881.23666 Loop time of 149.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.473 hours/ns, 6.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.78 | 148.78 | 148.78 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.07 Output | 0.00018306 | 0.00018306 | 0.00018306 | 0.0 | 0.00 Modify | 0.3606 | 0.3606 | 0.3606 | 0.0 | 0.24 Other | | 0.05993 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264422 ave 264422 max 264422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264422 Ave neighs/atom = 132.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434432543962, Press = -0.454648904151455 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16040.082 -16040.082 -16111.846 -16111.846 277.7337 277.7337 36262.536 36262.536 881.23666 881.23666 78000 -16042.213 -16042.213 -16112.605 -16112.605 272.42615 272.42615 36280.804 36280.804 -190.61105 -190.61105 Loop time of 148.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.355 hours/ns, 6.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.36 | 148.36 | 148.36 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.07 Output | 0.00017116 | 0.00017116 | 0.00017116 | 0.0 | 0.00 Modify | 0.36116 | 0.36116 | 0.36116 | 0.0 | 0.24 Other | | 0.05922 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264528 ave 264528 max 264528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264528 Ave neighs/atom = 132.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435707281357, Press = 0.0751960324241425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16042.213 -16042.213 -16112.605 -16112.605 272.42615 272.42615 36280.804 36280.804 -190.61105 -190.61105 79000 -16041.977 -16041.977 -16112.98 -16112.98 274.79004 274.79004 36231.83 36231.83 2312.167 2312.167 Loop time of 149.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.435 hours/ns, 6.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.65 | 148.65 | 148.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 0.07 Output | 0.00021022 | 0.00021022 | 0.00021022 | 0.0 | 0.00 Modify | 0.36095 | 0.36095 | 0.36095 | 0.0 | 0.24 Other | | 0.05971 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264404 ave 264404 max 264404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264404 Ave neighs/atom = 132.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462766342421, Press = -0.535044073386052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16041.977 -16041.977 -16112.98 -16112.98 274.79004 274.79004 36231.83 36231.83 2312.167 2312.167 80000 -16041.433 -16041.433 -16110.658 -16110.658 267.90725 267.90725 36305.633 36305.633 -1317.6091 -1317.6091 Loop time of 161.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.536 ns/day, 44.814 hours/ns, 6.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.76 | 160.76 | 160.76 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.07 Output | 0.00016998 | 0.00016998 | 0.00016998 | 0.0 | 0.00 Modify | 0.3971 | 0.3971 | 0.3971 | 0.0 | 0.25 Other | | 0.06313 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265006 ave 265006 max 265006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265006 Ave neighs/atom = 132.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454410117712, Press = 0.49083706061589 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 80000 -16041.433 -16041.433 -16110.658 -16110.658 267.90725 267.90725 36305.633 36305.633 -1317.6091 -1317.6091 81000 -16040.728 -16040.728 -16110.308 -16110.308 269.27939 269.27939 36293.399 36293.399 -555.78592 -555.78592 Loop time of 157.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.757 hours/ns, 6.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.97 | 156.97 | 156.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.07 Output | 0.00016949 | 0.00016949 | 0.00016949 | 0.0 | 0.00 Modify | 0.38942 | 0.38942 | 0.38942 | 0.0 | 0.25 Other | | 0.06246 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4317 ave 4317 max 4317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263834 ave 263834 max 263834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263834 Ave neighs/atom = 131.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437764533072, Press = -0.347909869913542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16040.728 -16040.728 -16110.308 -16110.308 269.27939 269.27939 36293.399 36293.399 -555.78592 -555.78592 82000 -16039.85 -16039.85 -16110.472 -16110.472 273.31361 273.31361 36266.957 36266.957 681.92235 681.92235 Loop time of 147.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.104 hours/ns, 6.758 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 | 147.45 | 147.45 | 147.45 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09861 | 0.09861 | 0.09861 | 0.0 | 0.07 Output | 0.00016771 | 0.00016771 | 0.00016771 | 0.0 | 0.00 Modify | 0.36123 | 0.36123 | 0.36123 | 0.0 | 0.24 Other | | 0.0603 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264180 ave 264180 max 264180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264180 Ave neighs/atom = 132.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422719874237, Press = -0.255227678463289 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16039.85 -16039.85 -16110.472 -16110.472 273.31361 273.31361 36266.957 36266.957 681.92235 681.92235 83000 -16041.35 -16041.35 -16111.156 -16111.156 270.15442 270.15442 36238.644 36238.644 2324.3521 2324.3521 Loop time of 147.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.059 hours/ns, 6.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.29 | 147.29 | 147.29 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098848 | 0.098848 | 0.098848 | 0.0 | 0.07 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.35858 | 0.35858 | 0.35858 | 0.0 | 0.24 Other | | 0.05973 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264326 ave 264326 max 264326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264326 Ave neighs/atom = 132.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419147305786, Press = 0.40509980641763 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16041.35 -16041.35 -16111.156 -16111.156 270.15442 270.15442 36238.644 36238.644 2324.3521 2324.3521 84000 -16039.423 -16039.423 -16111.263 -16111.263 278.02635 278.02635 36309.369 36309.369 -1697.6145 -1697.6145 Loop time of 148.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.207 hours/ns, 6.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.83 | 147.83 | 147.83 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098611 | 0.098611 | 0.098611 | 0.0 | 0.07 Output | 0.00017002 | 0.00017002 | 0.00017002 | 0.0 | 0.00 Modify | 0.3582 | 0.3582 | 0.3582 | 0.0 | 0.24 Other | | 0.06074 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4288 ave 4288 max 4288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264692 ave 264692 max 264692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264692 Ave neighs/atom = 132.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399204203027, Press = -0.37523239579809 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16039.423 -16039.423 -16111.263 -16111.263 278.02635 278.02635 36309.369 36309.369 -1697.6145 -1697.6145 85000 -16039.175 -16039.175 -16111.453 -16111.453 279.72291 279.72291 36269.064 36269.064 669.44913 669.44913 Loop time of 147.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.106 hours/ns, 6.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.46 | 147.46 | 147.46 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09797 | 0.09797 | 0.09797 | 0.0 | 0.07 Output | 0.00016813 | 0.00016813 | 0.00016813 | 0.0 | 0.00 Modify | 0.35838 | 0.35838 | 0.35838 | 0.0 | 0.24 Other | | 0.05992 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263926 ave 263926 max 263926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263926 Ave neighs/atom = 131.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39037863407, Press = -0.396339619404888 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 85000 -16039.175 -16039.175 -16111.453 -16111.453 279.72291 279.72291 36269.064 36269.064 669.44913 669.44913 86000 -16036.797 -16036.797 -16109.263 -16109.263 280.45078 280.45078 36277.707 36277.707 490.09596 490.09596 Loop time of 148.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.146 hours/ns, 6.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.61 | 147.61 | 147.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099012 | 0.099012 | 0.099012 | 0.0 | 0.07 Output | 0.00021154 | 0.00021154 | 0.00021154 | 0.0 | 0.00 Modify | 0.35986 | 0.35986 | 0.35986 | 0.0 | 0.24 Other | | 0.05989 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4307 ave 4307 max 4307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264344 ave 264344 max 264344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264344 Ave neighs/atom = 132.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389876103628, Press = -0.246505225717038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16036.797 -16036.797 -16109.263 -16109.263 280.45078 280.45078 36277.707 36277.707 490.09596 490.09596 87000 -16040.731 -16040.731 -16112.065 -16112.065 276.07191 276.07191 36298.851 36298.851 -1136.3094 -1136.3094 Loop time of 148.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.211 hours/ns, 6.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.84 | 147.84 | 147.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097492 | 0.097492 | 0.097492 | 0.0 | 0.07 Output | 0.00016926 | 0.00016926 | 0.00016926 | 0.0 | 0.00 Modify | 0.36089 | 0.36089 | 0.36089 | 0.0 | 0.24 Other | | 0.06037 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264270 ave 264270 max 264270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264270 Ave neighs/atom = 132.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409940024584, Press = -0.335555863503136 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16040.731 -16040.731 -16112.065 -16112.065 276.07191 276.07191 36298.851 36298.851 -1136.3094 -1136.3094 88000 -16038.039 -16038.039 -16110.057 -16110.057 278.7186 278.7186 36277.212 36277.212 400.07279 400.07279 Loop time of 148.265 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.185 hours/ns, 6.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.75 | 147.75 | 147.75 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09741 | 0.09741 | 0.09741 | 0.0 | 0.07 Output | 0.00021611 | 0.00021611 | 0.00021611 | 0.0 | 0.00 Modify | 0.3595 | 0.3595 | 0.3595 | 0.0 | 0.24 Other | | 0.05984 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264276 ave 264276 max 264276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264276 Ave neighs/atom = 132.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428034036652, Press = -0.0217268662780827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16038.039 -16038.039 -16110.057 -16110.057 278.7186 278.7186 36277.212 36277.212 400.07279 400.07279 89000 -16041.121 -16041.121 -16110.911 -16110.911 270.09674 270.09674 36275.254 36275.254 319.67504 319.67504 Loop time of 148.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.207 hours/ns, 6.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.82 | 147.82 | 147.82 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098361 | 0.098361 | 0.098361 | 0.0 | 0.07 Output | 0.00016988 | 0.00016988 | 0.00016988 | 0.0 | 0.00 Modify | 0.36068 | 0.36068 | 0.36068 | 0.0 | 0.24 Other | | 0.05984 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264324 ave 264324 max 264324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264324 Ave neighs/atom = 132.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421837678544, Press = -0.381650677932011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16041.121 -16041.121 -16110.911 -16110.911 270.09674 270.09674 36275.254 36275.254 319.67504 319.67504 90000 -16040.926 -16040.926 -16111.293 -16111.293 272.32866 272.32866 36308.27 36308.27 -1245.6144 -1245.6144 Loop time of 165.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 46.018 hours/ns, 6.036 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.08 | 165.08 | 165.08 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.06 Output | 0.00020964 | 0.00020964 | 0.00020964 | 0.0 | 0.00 Modify | 0.41308 | 0.41308 | 0.41308 | 0.0 | 0.25 Other | | 0.06452 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264204 ave 264204 max 264204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264204 Ave neighs/atom = 132.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40593945522, Press = -0.256094114968053 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16040.926 -16040.926 -16111.293 -16111.293 272.32866 272.32866 36308.27 36308.27 -1245.6144 -1245.6144 91000 -16040.674 -16040.674 -16111.515 -16111.515 274.16438 274.16438 36218.07 36218.07 3177.6105 3177.6105 Loop time of 157.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.792 hours/ns, 6.343 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 | 157.1 | 157.1 | 157.1 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 0.07 Output | 0.00020791 | 0.00020791 | 0.00020791 | 0.0 | 0.00 Modify | 0.3855 | 0.3855 | 0.3855 | 0.0 | 0.24 Other | | 0.06193 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264056 ave 264056 max 264056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264056 Ave neighs/atom = 132.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406448251682, Press = -0.54516106692039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16040.674 -16040.674 -16111.515 -16111.515 274.16438 274.16438 36218.07 36218.07 3177.6105 3177.6105 92000 -16040.508 -16040.508 -16111.997 -16111.997 276.6709 276.6709 36265.959 36265.959 638.34866 638.34866 Loop time of 171.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.749 hours/ns, 5.817 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.28 | 171.28 | 171.28 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.07 Output | 0.00021583 | 0.00021583 | 0.00021583 | 0.0 | 0.00 Modify | 0.43394 | 0.43394 | 0.43394 | 0.0 | 0.25 Other | | 0.0658 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4290 ave 4290 max 4290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264718 ave 264718 max 264718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264718 Ave neighs/atom = 132.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398004411725, Press = 0.398774080535371 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16040.508 -16040.508 -16111.997 -16111.997 276.6709 276.6709 36265.959 36265.959 638.34866 638.34866 93000 -16040.591 -16040.591 -16110.921 -16110.921 272.18373 272.18373 36306.556 36306.556 -1167.6338 -1167.6338 Loop time of 172.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 48.033 hours/ns, 5.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.3 | 172.3 | 172.3 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.07 Output | 0.00016838 | 0.00016838 | 0.00016838 | 0.0 | 0.00 Modify | 0.43897 | 0.43897 | 0.43897 | 0.0 | 0.25 Other | | 0.06594 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264410 ave 264410 max 264410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264410 Ave neighs/atom = 132.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393359255189, Press = -0.288633795414265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16040.591 -16040.591 -16110.921 -16110.921 272.18373 272.18373 36306.556 36306.556 -1167.6338 -1167.6338 94000 -16040.981 -16040.981 -16112.44 -16112.44 276.55141 276.55141 36232.909 36232.909 2237.9126 2237.9126 Loop time of 174.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.374 hours/ns, 5.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.52 | 173.52 | 173.52 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.06 Output | 0.00016884 | 0.00016884 | 0.00016884 | 0.0 | 0.00 Modify | 0.44161 | 0.44161 | 0.44161 | 0.0 | 0.25 Other | | 0.0669 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263986 ave 263986 max 263986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263986 Ave neighs/atom = 131.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.388020507445, Press = -0.188709452468357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16040.981 -16040.981 -16112.44 -16112.44 276.55141 276.55141 36232.909 36232.909 2237.9126 2237.9126 95000 -16040.078 -16040.078 -16109.808 -16109.808 269.86172 269.86172 36291.202 36291.202 -365.42885 -365.42885 Loop time of 155.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.313 hours/ns, 6.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.38 | 155.38 | 155.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.07 Output | 0.00016969 | 0.00016969 | 0.00016969 | 0.0 | 0.00 Modify | 0.38105 | 0.38105 | 0.38105 | 0.0 | 0.24 Other | | 0.06214 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264838 ave 264838 max 264838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264838 Ave neighs/atom = 132.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379626642445, Press = -0.173689055217802 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -16040.078 -16040.078 -16109.808 -16109.808 269.86172 269.86172 36291.202 36291.202 -365.42885 -365.42885 96000 -16043.147 -16043.147 -16112.72 -16112.72 269.25344 269.25344 36275.121 36275.121 14.588057 14.588057 Loop time of 157.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.768 hours/ns, 6.347 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 | 157.01 | 157.01 | 157.01 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10439 | 0.10439 | 0.10439 | 0.0 | 0.07 Output | 0.00020888 | 0.00020888 | 0.00020888 | 0.0 | 0.00 Modify | 0.38883 | 0.38883 | 0.38883 | 0.0 | 0.25 Other | | 0.06294 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263972 ave 263972 max 263972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263972 Ave neighs/atom = 131.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399257348531, Press = -0.661012756533207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -16043.147 -16043.147 -16112.72 -16112.72 269.25344 269.25344 36275.121 36275.121 14.588057 14.588057 97000 -16038.977 -16038.977 -16110.656 -16110.656 277.40636 277.40636 36246.269 36246.269 1711.5736 1711.5736 Loop time of 158.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.154 hours/ns, 6.291 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 | 158.4 | 158.4 | 158.4 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.07 Output | 0.00023298 | 0.00023298 | 0.00023298 | 0.0 | 0.00 Modify | 0.39019 | 0.39019 | 0.39019 | 0.0 | 0.25 Other | | 0.06319 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264478 ave 264478 max 264478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264478 Ave neighs/atom = 132.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412428327437, Press = -0.00313179368088866 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -16038.977 -16038.977 -16110.656 -16110.656 277.40636 277.40636 36246.269 36246.269 1711.5736 1711.5736 98000 -16039.643 -16039.643 -16110.913 -16110.913 275.82244 275.82244 36310.664 36310.664 -1605.5327 -1605.5327 Loop time of 175.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.876 hours/ns, 5.683 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.33 | 175.33 | 175.33 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11403 | 0.11403 | 0.11403 | 0.0 | 0.06 Output | 0.00021644 | 0.00021644 | 0.00021644 | 0.0 | 0.00 Modify | 0.44402 | 0.44402 | 0.44402 | 0.0 | 0.25 Other | | 0.06648 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264672 ave 264672 max 264672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264672 Ave neighs/atom = 132.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411368779067, Press = -0.4242557113282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -16039.643 -16039.643 -16110.913 -16110.913 275.82244 275.82244 36310.664 36310.664 -1605.5327 -1605.5327 99000 -16040.481 -16040.481 -16111.481 -16111.481 274.7759 274.7759 36262.488 36262.488 903.05492 903.05492 Loop time of 175.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.775 hours/ns, 5.695 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.97 | 174.97 | 174.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.06 Output | 0.00016916 | 0.00016916 | 0.00016916 | 0.0 | 0.00 Modify | 0.44306 | 0.44306 | 0.44306 | 0.0 | 0.25 Other | | 0.06686 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264182 ave 264182 max 264182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264182 Ave neighs/atom = 132.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44054850914, Press = -0.188770525268617 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -16040.481 -16040.481 -16111.481 -16111.481 274.7759 274.7759 36262.488 36262.488 903.05492 903.05492 100000 -16040.469 -16040.469 -16111.782 -16111.782 275.98718 275.98718 36294.507 36294.507 -870.64602 -870.64602 Loop time of 168.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.888 hours/ns, 5.924 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.19 | 168.19 | 168.19 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10961 | 0.10961 | 0.10961 | 0.0 | 0.06 Output | 0.00016947 | 0.00016947 | 0.00016947 | 0.0 | 0.00 Modify | 0.42458 | 0.42458 | 0.42458 | 0.0 | 0.25 Other | | 0.06683 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260 ave 4260 max 4260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264604 ave 264604 max 264604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264604 Ave neighs/atom = 132.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440037453025, Press = -0.178089797819495 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -16040.469 -16040.469 -16111.782 -16111.782 275.98718 275.98718 36294.507 36294.507 -870.64602 -870.64602 101000 -16040.359 -16040.359 -16110.208 -16110.208 270.32567 270.32567 36282.684 36282.684 -86.706302 -86.706302 Loop time of 149.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.598 hours/ns, 6.678 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.23 | 149.23 | 149.23 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 0.07 Output | 0.00016862 | 0.00016862 | 0.00016862 | 0.0 | 0.00 Modify | 0.36422 | 0.36422 | 0.36422 | 0.0 | 0.24 Other | | 0.06107 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264210 ave 264210 max 264210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264210 Ave neighs/atom = 132.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473576142937, Press = -0.180832008879348 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -16040.359 -16040.359 -16110.208 -16110.208 270.32567 270.32567 36282.684 36282.684 -86.706302 -86.706302 102000 -16042.143 -16042.143 -16111.322 -16111.322 267.72794 267.72794 36301.82 36301.82 -1237.5106 -1237.5106 Loop time of 171.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.514 hours/ns, 5.846 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.44 | 170.44 | 170.44 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.07 Output | 0.00028428 | 0.00028428 | 0.00028428 | 0.0 | 0.00 Modify | 0.43269 | 0.43269 | 0.43269 | 0.0 | 0.25 Other | | 0.06683 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264150 ave 264150 max 264150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264150 Ave neighs/atom = 132.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475158370913, Press = -0.288376942055658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -16042.143 -16042.143 -16111.322 -16111.322 267.72794 267.72794 36301.82 36301.82 -1237.5106 -1237.5106 103000 -16038.85 -16038.85 -16109.809 -16109.809 274.61527 274.61527 36261.114 36261.114 1355.6498 1355.6498 Loop time of 163.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.468 hours/ns, 6.109 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.1 | 163.1 | 163.1 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10732 | 0.10732 | 0.10732 | 0.0 | 0.07 Output | 0.00021357 | 0.00021357 | 0.00021357 | 0.0 | 0.00 Modify | 0.40832 | 0.40832 | 0.40832 | 0.0 | 0.25 Other | | 0.064 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264120 ave 264120 max 264120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264120 Ave neighs/atom = 132.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.486461560516, Press = -0.220753749118468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -16038.85 -16038.85 -16109.809 -16109.809 274.61527 274.61527 36261.114 36261.114 1355.6498 1355.6498 104000 -16040.227 -16040.227 -16111.918 -16111.918 277.45185 277.45185 36300.943 36300.943 -1178.6588 -1178.6588 Loop time of 161.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.876 hours/ns, 6.190 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 | 160.99 | 160.99 | 160.99 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 0.06 Output | 0.00016864 | 0.00016864 | 0.00016864 | 0.0 | 0.00 Modify | 0.39806 | 0.39806 | 0.39806 | 0.0 | 0.25 Other | | 0.06424 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264576 ave 264576 max 264576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264576 Ave neighs/atom = 132.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482195156163, Press = -0.431418964020486 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -16040.227 -16040.227 -16111.918 -16111.918 277.45185 277.45185 36300.943 36300.943 -1178.6588 -1178.6588 105000 -16041.2 -16041.2 -16111.964 -16111.964 273.86448 273.86448 36236.096 36236.096 2253.6217 2253.6217 Loop time of 172.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 48.016 hours/ns, 5.785 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.24 | 172.24 | 172.24 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.06 Output | 0.00016954 | 0.00016954 | 0.00016954 | 0.0 | 0.00 Modify | 0.43825 | 0.43825 | 0.43825 | 0.0 | 0.25 Other | | 0.06638 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264156 ave 264156 max 264156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264156 Ave neighs/atom = 132.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50921517921, Press = 0.100921598187772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -16041.2 -16041.2 -16111.964 -16111.964 273.86448 273.86448 36236.096 36236.096 2253.6217 2253.6217 106000 -16040.103 -16040.103 -16109.535 -16109.535 268.71128 268.71128 36333.573 36333.573 -2426.9778 -2426.9778 Loop time of 173.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.065 hours/ns, 5.779 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.42 | 172.42 | 172.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.07 Output | 0.00021541 | 0.00021541 | 0.00021541 | 0.0 | 0.00 Modify | 0.43727 | 0.43727 | 0.43727 | 0.0 | 0.25 Other | | 0.06717 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264826 ave 264826 max 264826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264826 Ave neighs/atom = 132.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.509371754504, Press = 0.064695121614676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -16040.103 -16040.103 -16109.535 -16109.535 268.71128 268.71128 36333.573 36333.573 -2426.9778 -2426.9778 107000 -16038.68 -16038.68 -16112.057 -16112.057 283.97705 283.97705 36251.064 36251.064 1451.6942 1451.6942 Loop time of 176.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.904 hours/ns, 5.680 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.42 | 175.42 | 175.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11476 | 0.11476 | 0.11476 | 0.0 | 0.07 Output | 0.00063914 | 0.00063914 | 0.00063914 | 0.0 | 0.00 Modify | 0.4478 | 0.4478 | 0.4478 | 0.0 | 0.25 Other | | 0.06811 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263682 ave 263682 max 263682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263682 Ave neighs/atom = 131.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500894968484, Press = -0.167232984088626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 107000 -16038.68 -16038.68 -16112.057 -16112.057 283.97705 283.97705 36251.064 36251.064 1451.6942 1451.6942 108000 -16042.165 -16042.165 -16112.992 -16112.992 274.11101 274.11101 36307.332 36307.332 -1774.4612 -1774.4612 Loop time of 173.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.180 hours/ns, 5.765 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.83 | 172.83 | 172.83 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 0.07 Output | 0.0002258 | 0.0002258 | 0.0002258 | 0.0 | 0.00 Modify | 0.43807 | 0.43807 | 0.43807 | 0.0 | 0.25 Other | | 0.06714 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4303 ave 4303 max 4303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264672 ave 264672 max 264672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264672 Ave neighs/atom = 132.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.477633507369, Press = 0.162664277689193 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -16042.165 -16042.165 -16112.992 -16112.992 274.11101 274.11101 36307.332 36307.332 -1774.4612 -1774.4612 109000 -16041.657 -16041.657 -16111.387 -16111.387 269.86316 269.86316 36250.49 36250.49 1325.7543 1325.7543 Loop time of 168.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.925 hours/ns, 5.920 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.33 | 168.33 | 168.33 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.07 Output | 0.00017175 | 0.00017175 | 0.00017175 | 0.0 | 0.00 Modify | 0.42422 | 0.42422 | 0.42422 | 0.0 | 0.25 Other | | 0.06492 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264352 ave 264352 max 264352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264352 Ave neighs/atom = 132.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.497062955606, Press = 0.0101055363011108 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -16041.657 -16041.657 -16111.387 -16111.387 269.86316 269.86316 36250.49 36250.49 1325.7543 1325.7543 110000 -16039.672 -16039.672 -16110.152 -16110.152 272.76398 272.76398 36319.007 36319.007 -1926.6131 -1926.6131 Loop time of 166.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.518 ns/day, 46.356 hours/ns, 5.992 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.29 | 166.29 | 166.29 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.07 Output | 0.00021323 | 0.00021323 | 0.00021323 | 0.0 | 0.00 Modify | 0.41896 | 0.41896 | 0.41896 | 0.0 | 0.25 Other | | 0.06439 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264710 ave 264710 max 264710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264710 Ave neighs/atom = 132.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496847216582, Press = 0.0428189764108692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -16039.672 -16039.672 -16110.152 -16110.152 272.76398 272.76398 36319.007 36319.007 -1926.6131 -1926.6131 111000 -16041.749 -16041.749 -16112.107 -16112.107 272.29245 272.29245 36273.153 36273.153 421.87871 421.87871 Loop time of 175.281 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.689 hours/ns, 5.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.65 | 174.65 | 174.65 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.07 Output | 0.00017108 | 0.00017108 | 0.00017108 | 0.0 | 0.00 Modify | 0.44776 | 0.44776 | 0.44776 | 0.0 | 0.26 Other | | 0.06734 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263838 ave 263838 max 263838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263838 Ave neighs/atom = 131.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482097941272, Press = -0.320963599947155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -16041.749 -16041.749 -16112.107 -16112.107 272.29245 272.29245 36273.153 36273.153 421.87871 421.87871 112000 -16039.78 -16039.78 -16111.536 -16111.536 277.70439 277.70439 36291.757 36291.757 -593.73744 -593.73744 Loop time of 175.769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.825 hours/ns, 5.689 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.14 | 175.14 | 175.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11635 | 0.11635 | 0.11635 | 0.0 | 0.07 Output | 0.0001702 | 0.0001702 | 0.0001702 | 0.0 | 0.00 Modify | 0.44906 | 0.44906 | 0.44906 | 0.0 | 0.26 Other | | 0.06689 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264338 ave 264338 max 264338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264338 Ave neighs/atom = 132.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488406649426, Press = -0.266059326932852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -16039.78 -16039.78 -16111.536 -16111.536 277.70439 277.70439 36291.757 36291.757 -593.73744 -593.73744 113000 -16040.98 -16040.98 -16110.757 -16110.757 270.04182 270.04182 36262.037 36262.037 1105.6016 1105.6016 Loop time of 148.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.291 hours/ns, 6.727 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.12 | 148.12 | 148.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.07 Output | 0.00016984 | 0.00016984 | 0.00016984 | 0.0 | 0.00 Modify | 0.36135 | 0.36135 | 0.36135 | 0.0 | 0.24 Other | | 0.05939 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4292 ave 4292 max 4292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264218 ave 264218 max 264218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264218 Ave neighs/atom = 132.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476396139779, Press = -0.598645252020955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -16040.98 -16040.98 -16110.757 -16110.757 270.04182 270.04182 36262.037 36262.037 1105.6016 1105.6016 114000 -16038.408 -16038.408 -16110.087 -16110.087 277.4069 277.4069 36248.04 36248.04 2098.8067 2098.8067 Loop time of 148.869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.352 hours/ns, 6.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.35 | 148.35 | 148.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.07 Output | 0.00016896 | 0.00016896 | 0.00016896 | 0.0 | 0.00 Modify | 0.36203 | 0.36203 | 0.36203 | 0.0 | 0.24 Other | | 0.059 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264518 ave 264518 max 264518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264518 Ave neighs/atom = 132.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.483976757726, Press = -0.0336155102323301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -16038.408 -16038.408 -16110.087 -16110.087 277.4069 277.4069 36248.04 36248.04 2098.8067 2098.8067 115000 -16041.512 -16041.512 -16110.762 -16110.762 268.00333 268.00333 36314.764 36314.764 -1736.6124 -1736.6124 Loop time of 149.174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.437 hours/ns, 6.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.65 | 148.65 | 148.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 0.07 Output | 0.00016932 | 0.00016932 | 0.00016932 | 0.0 | 0.00 Modify | 0.36036 | 0.36036 | 0.36036 | 0.0 | 0.24 Other | | 0.05913 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264552 ave 264552 max 264552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264552 Ave neighs/atom = 132.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492691191521, Press = 0.106689903552596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -16041.512 -16041.512 -16110.762 -16110.762 268.00333 268.00333 36314.764 36314.764 -1736.6124 -1736.6124 116000 -16039.722 -16039.722 -16110.753 -16110.753 274.89677 274.89677 36250.551 36250.551 1744.6835 1744.6835 Loop time of 148.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.378 hours/ns, 6.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.44 | 148.44 | 148.44 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 0.07 Output | 0.00017009 | 0.00017009 | 0.00017009 | 0.0 | 0.00 Modify | 0.36118 | 0.36118 | 0.36118 | 0.0 | 0.24 Other | | 0.05965 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263960 ave 263960 max 263960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263960 Ave neighs/atom = 131.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.485560120588, Press = -0.102519325470064 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -16039.722 -16039.722 -16110.753 -16110.753 274.89677 274.89677 36250.551 36250.551 1744.6835 1744.6835 117000 -16041.898 -16041.898 -16112.023 -16112.023 271.39064 271.39064 36282.633 36282.633 -151.64019 -151.64019 Loop time of 149.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.451 hours/ns, 6.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.7 | 148.7 | 148.7 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 0.07 Output | 0.00016966 | 0.00016966 | 0.00016966 | 0.0 | 0.00 Modify | 0.36106 | 0.36106 | 0.36106 | 0.0 | 0.24 Other | | 0.05931 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264584 ave 264584 max 264584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264584 Ave neighs/atom = 132.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46941920804, Press = -0.0160244098008753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -16041.898 -16041.898 -16112.023 -16112.023 271.39064 271.39064 36282.633 36282.633 -151.64019 -151.64019 118000 -16042.114 -16042.114 -16112.461 -16112.461 272.25208 272.25208 36269.757 36269.757 313.55711 313.55711 Loop time of 148.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.334 hours/ns, 6.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.28 | 148.28 | 148.28 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 0.07 Output | 0.00017227 | 0.00017227 | 0.00017227 | 0.0 | 0.00 Modify | 0.36071 | 0.36071 | 0.36071 | 0.0 | 0.24 Other | | 0.05898 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264358 ave 264358 max 264358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264358 Ave neighs/atom = 132.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469927965325, Press = 0.226854909591186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -16042.114 -16042.114 -16112.461 -16112.461 272.25208 272.25208 36269.757 36269.757 313.55711 313.55711 119000 -16036.966 -16036.966 -16111.143 -16111.143 287.07164 287.07164 36276.734 36276.734 229.48779 229.48779 Loop time of 148.8 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.333 hours/ns, 6.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.28 | 148.28 | 148.28 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 0.07 Output | 0.00021382 | 0.00021382 | 0.00021382 | 0.0 | 0.00 Modify | 0.35979 | 0.35979 | 0.35979 | 0.0 | 0.24 Other | | 0.0594 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264578 ave 264578 max 264578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264578 Ave neighs/atom = 132.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478908454971, Press = -0.0149147182175348 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -16036.966 -16036.966 -16111.143 -16111.143 287.07164 287.07164 36276.734 36276.734 229.48779 229.48779 120000 -16042.585 -16042.585 -16112.794 -16112.794 271.7164 271.7164 36252.488 36252.488 1154.8573 1154.8573 Loop time of 148.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.359 hours/ns, 6.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.37 | 148.37 | 148.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.101 | 0.101 | 0.101 | 0.0 | 0.07 Output | 0.00016895 | 0.00016895 | 0.00016895 | 0.0 | 0.00 Modify | 0.36054 | 0.36054 | 0.36054 | 0.0 | 0.24 Other | | 0.05923 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4262 ave 4262 max 4262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264166 ave 264166 max 264166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264166 Ave neighs/atom = 132.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.487230892237, Press = -0.244318456617743 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -16042.585 -16042.585 -16112.794 -16112.794 271.7164 271.7164 36252.488 36252.488 1154.8573 1154.8573 121000 -16039.828 -16039.828 -16110.709 -16110.709 274.31669 274.31669 36310.533 36310.533 -1374.06 -1374.06 Loop time of 149.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.647 hours/ns, 6.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.41 | 149.41 | 149.41 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.07 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.36161 | 0.36161 | 0.36161 | 0.0 | 0.24 Other | | 0.05852 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252 ave 4252 max 4252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264952 ave 264952 max 264952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264952 Ave neighs/atom = 132.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.485313436322, Press = 0.00216681892294725 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -16039.828 -16039.828 -16110.709 -16110.709 274.31669 274.31669 36310.533 36310.533 -1374.06 -1374.06 122000 -16042.151 -16042.151 -16110.824 -16110.824 265.76841 265.76841 36273.018 36273.018 396.8563 396.8563 Loop time of 149.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.513 hours/ns, 6.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.93 | 148.93 | 148.93 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.07 Output | 0.00016874 | 0.00016874 | 0.00016874 | 0.0 | 0.00 Modify | 0.36151 | 0.36151 | 0.36151 | 0.0 | 0.24 Other | | 0.05877 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263978 ave 263978 max 263978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263978 Ave neighs/atom = 131.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469192437664, Press = -0.375393546300197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -16042.151 -16042.151 -16110.824 -16110.824 265.76841 265.76841 36273.018 36273.018 396.8563 396.8563 123000 -16041.162 -16041.162 -16111.472 -16111.472 272.10402 272.10402 36329.544 36329.544 -2527.627 -2527.627 Loop time of 149.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.530 hours/ns, 6.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.99 | 148.99 | 148.99 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 0.07 Output | 0.00017011 | 0.00017011 | 0.00017011 | 0.0 | 0.00 Modify | 0.36113 | 0.36113 | 0.36113 | 0.0 | 0.24 Other | | 0.05965 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264490 ave 264490 max 264490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264490 Ave neighs/atom = 132.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459245015158, Press = 0.0317188414258707 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -16041.162 -16041.162 -16111.472 -16111.472 272.10402 272.10402 36329.544 36329.544 -2527.627 -2527.627 124000 -16040.561 -16040.561 -16109.908 -16109.908 268.38157 268.38157 36249.903 36249.903 1646.753 1646.753 Loop time of 149.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.470 hours/ns, 6.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.77 | 148.77 | 148.77 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10072 | 0.10072 | 0.10072 | 0.0 | 0.07 Output | 0.00016995 | 0.00016995 | 0.00016995 | 0.0 | 0.00 Modify | 0.36071 | 0.36071 | 0.36071 | 0.0 | 0.24 Other | | 0.05894 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263806 ave 263806 max 263806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263806 Ave neighs/atom = 131.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45229142292, Press = -0.120402706077215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -16040.561 -16040.561 -16109.908 -16109.908 268.38157 268.38157 36249.903 36249.903 1646.753 1646.753 125000 -16039.953 -16039.953 -16111.776 -16111.776 277.96147 277.96147 36266.49 36266.49 556.52518 556.52518 Loop time of 148.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.363 hours/ns, 6.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.39 | 148.39 | 148.39 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 0.07 Output | 0.00017027 | 0.00017027 | 0.00017027 | 0.0 | 0.00 Modify | 0.36078 | 0.36078 | 0.36078 | 0.0 | 0.24 Other | | 0.05937 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264364 ave 264364 max 264364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264364 Ave neighs/atom = 132.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428466321822, Press = -0.188797463865541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -16039.953 -16039.953 -16111.776 -16111.776 277.96147 277.96147 36266.49 36266.49 556.52518 556.52518 126000 -16040.641 -16040.641 -16111.887 -16111.887 275.73187 275.73187 36248.671 36248.671 1443.5697 1443.5697 Loop time of 149.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.496 hours/ns, 6.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.87 | 148.87 | 148.87 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 0.07 Output | 0.00016932 | 0.00016932 | 0.00016932 | 0.0 | 0.00 Modify | 0.36027 | 0.36027 | 0.36027 | 0.0 | 0.24 Other | | 0.05878 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264492 ave 264492 max 264492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264492 Ave neighs/atom = 132.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417745172346, Press = -0.244951421961935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -16040.641 -16040.641 -16111.887 -16111.887 275.73187 275.73187 36248.671 36248.671 1443.5697 1443.5697 127000 -16039.629 -16039.629 -16110.392 -16110.392 273.86139 273.86139 36281.835 36281.835 50.083839 50.083839 Loop time of 149.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.471 hours/ns, 6.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.78 | 148.78 | 148.78 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 0.07 Output | 0.00017008 | 0.00017008 | 0.00017008 | 0.0 | 0.00 Modify | 0.35999 | 0.35999 | 0.35999 | 0.0 | 0.24 Other | | 0.05924 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264678 ave 264678 max 264678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264678 Ave neighs/atom = 132.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397999152576, Press = -0.425770896440312 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -16039.629 -16039.629 -16110.392 -16110.392 273.86139 273.86139 36281.835 36281.835 50.083839 50.083839 128000 -16042.292 -16042.292 -16112.226 -16112.226 270.65292 270.65292 36235.8 36235.8 2249.6569 2249.6569 Loop time of 148.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.352 hours/ns, 6.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.34 | 148.34 | 148.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 0.07 Output | 0.00017191 | 0.00017191 | 0.00017191 | 0.0 | 0.00 Modify | 0.36092 | 0.36092 | 0.36092 | 0.0 | 0.24 Other | | 0.0595 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264118 ave 264118 max 264118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264118 Ave neighs/atom = 132.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395804722021, Press = 0.0887946559724898 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -16042.292 -16042.292 -16112.226 -16112.226 270.65292 270.65292 36235.8 36235.8 2249.6569 2249.6569 129000 -16040.96 -16040.96 -16111.45 -16111.45 272.80245 272.80245 36332.864 36332.864 -2831.0646 -2831.0646 Loop time of 149.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.491 hours/ns, 6.695 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.85 | 148.85 | 148.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.07 Output | 0.00016997 | 0.00016997 | 0.00016997 | 0.0 | 0.00 Modify | 0.36085 | 0.36085 | 0.36085 | 0.0 | 0.24 Other | | 0.05872 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264976 ave 264976 max 264976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264976 Ave neighs/atom = 132.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410465410216, Press = -0.883205243588058 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -16040.96 -16040.96 -16111.45 -16111.45 272.80245 272.80245 36332.864 36332.864 -2831.0646 -2831.0646 130000 -16042.782 -16042.782 -16111.044 -16111.044 264.17913 264.17913 36287.452 36287.452 -452.13526 -452.13526 Loop time of 158.123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.546 ns/day, 43.923 hours/ns, 6.324 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 | 157.56 | 157.56 | 157.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 0.07 Output | 0.00016829 | 0.00016829 | 0.00016829 | 0.0 | 0.00 Modify | 0.39201 | 0.39201 | 0.39201 | 0.0 | 0.25 Other | | 0.06144 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251 ave 4251 max 4251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263956 ave 263956 max 263956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263956 Ave neighs/atom = 131.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377849345673, Press = -0.367918402253653 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -16042.782 -16042.782 -16111.044 -16111.044 264.17913 264.17913 36287.452 36287.452 -452.13526 -452.13526 131000 -16040.944 -16040.944 -16110.786 -16110.786 270.29522 270.29522 36291.907 36291.907 -706.76681 -706.76681 Loop time of 175.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.733 hours/ns, 5.700 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.81 | 174.81 | 174.81 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.06 Output | 0.00016895 | 0.00016895 | 0.00016895 | 0.0 | 0.00 Modify | 0.4442 | 0.4442 | 0.4442 | 0.0 | 0.25 Other | | 0.06619 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4249 ave 4249 max 4249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264030 ave 264030 max 264030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264030 Ave neighs/atom = 132.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37084442239, Press = 0.090372669136928 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -16040.944 -16040.944 -16110.786 -16110.786 270.29522 270.29522 36291.907 36291.907 -706.76681 -706.76681 132000 -16039.895 -16039.895 -16111.08 -16111.08 275.49171 275.49171 36307.731 36307.731 -1398.5227 -1398.5227 Loop time of 175.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.850 hours/ns, 5.686 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.23 | 175.23 | 175.23 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.07 Output | 0.00017165 | 0.00017165 | 0.00017165 | 0.0 | 0.00 Modify | 0.44459 | 0.44459 | 0.44459 | 0.0 | 0.25 Other | | 0.06674 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264254 ave 264254 max 264254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264254 Ave neighs/atom = 132.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358110049401, Press = -0.313434684677906 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.137 | 4.137 | 4.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -16039.895 -16039.895 -16111.08 -16111.08 275.49171 275.49171 36307.731 36307.731 -1398.5227 -1398.5227 133000 -16042.245 -16042.245 -16110.757 -16110.757 265.14829 265.14829 36259.411 36259.411 1048.263 1048.263 Loop time of 175.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.854 hours/ns, 5.686 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.24 | 175.24 | 175.24 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11515 | 0.11515 | 0.11515 | 0.0 | 0.07 Output | 0.0002201 | 0.0002201 | 0.0002201 | 0.0 | 0.00 Modify | 0.4478 | 0.4478 | 0.4478 | 0.0 | 0.25 Other | | 0.06647 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264176 ave 264176 max 264176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264176 Ave neighs/atom = 132.088 Neighbor list builds = 0 Dangerous builds = 0 36280.5787190625 LAMMPS calculation completed