LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.146559 3.146559 3.146559 Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31153.5557782513 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_380272712420_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13554.588 -13554.588 -13620 -13620 253.15 253.15 31153.556 31153.556 2242.6897 2242.6897 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9967 -2232.9967 Loop time of 49.5736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.743 ns/day, 13.770 hours/ns, 20.172 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 | 49.487 | 49.487 | 49.487 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 0.04 Output | 9.9598e-05 | 9.9598e-05 | 9.9598e-05 | 0.0 | 0.00 Modify | 0.060388 | 0.060388 | 0.060388 | 0.0 | 0.12 Other | | 0.006311 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9967 -2232.9967 2000 -13486.418 -13486.418 -13552.492 -13552.492 255.71259 255.71259 31262.84 31262.84 2714.946 2714.946 Loop time of 51.4736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.679 ns/day, 14.298 hours/ns, 19.427 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 | 51.388 | 51.388 | 51.388 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 0.04 Output | 4.4865e-05 | 4.4865e-05 | 4.4865e-05 | 0.0 | 0.00 Modify | 0.059566 | 0.059566 | 0.059566 | 0.0 | 0.12 Other | | 0.006111 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272046 ave 272046 max 272046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272046 Ave neighs/atom = 136.023 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 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13486.418 -13486.418 -13552.492 -13552.492 255.71259 255.71259 31262.84 31262.84 2714.946 2714.946 3000 -13489.388 -13489.388 -13552.929 -13552.929 245.91158 245.91158 31300.257 31300.257 -841.91983 -841.91983 Loop time of 51.8094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.668 ns/day, 14.391 hours/ns, 19.302 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 | 51.724 | 51.724 | 51.724 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 0.04 Output | 3.7681e-05 | 3.7681e-05 | 3.7681e-05 | 0.0 | 0.00 Modify | 0.059746 | 0.059746 | 0.059746 | 0.0 | 0.12 Other | | 0.0061 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272042 ave 272042 max 272042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272042 Ave neighs/atom = 136.021 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 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13468.503 -13468.503 -13541.907 -13541.907 284.08219 284.08219 31308.838 31308.838 336.66278 336.66278 4000 -13464.3 -13464.3 -13542.541 -13542.541 302.80252 302.80252 31292.24 31292.24 1900.24 1900.24 Loop time of 51.6291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.673 ns/day, 14.341 hours/ns, 19.369 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 | 51.537 | 51.537 | 51.537 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 0.04 Output | 3.728e-05 | 3.728e-05 | 3.728e-05 | 0.0 | 0.00 Modify | 0.060897 | 0.060897 | 0.060897 | 0.0 | 0.12 Other | | 0.01013 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272074 ave 272074 max 272074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272074 Ave neighs/atom = 136.037 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 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13464.3 -13464.3 -13542.541 -13542.541 302.80252 302.80252 31292.24 31292.24 1900.24 1900.24 5000 -13468.787 -13468.787 -13541.849 -13541.849 282.7609 282.7609 31300.753 31300.753 803.05811 803.05811 Loop time of 51.6973 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.360 hours/ns, 19.343 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 | 51.604 | 51.604 | 51.604 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021341 | 0.021341 | 0.021341 | 0.0 | 0.04 Output | 2.9906e-05 | 2.9906e-05 | 2.9906e-05 | 0.0 | 0.00 Modify | 0.061423 | 0.061423 | 0.061423 | 0.0 | 0.12 Other | | 0.01042 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272082 ave 272082 max 272082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272082 Ave neighs/atom = 136.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.373430239413, Press = -222.933512768882 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13468.787 -13468.787 -13541.849 -13541.849 282.7609 282.7609 31300.753 31300.753 803.05811 803.05811 6000 -13464.873 -13464.873 -13543.819 -13543.819 305.52641 305.52641 31337.798 31337.798 -2248.6618 -2248.6618 Loop time of 51.8646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 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 | 51.77 | 51.77 | 51.77 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0209 | 0.0209 | 0.0209 | 0.0 | 0.04 Output | 2.9235e-05 | 2.9235e-05 | 2.9235e-05 | 0.0 | 0.00 Modify | 0.063492 | 0.063492 | 0.063492 | 0.0 | 0.12 Other | | 0.009774 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272100 ave 272100 max 272100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272100 Ave neighs/atom = 136.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.364163963208, Press = -18.6597752017447 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13464.873 -13464.873 -13543.819 -13543.819 305.52641 305.52641 31337.798 31337.798 -2248.6618 -2248.6618 7000 -13466.422 -13466.422 -13541.647 -13541.647 291.13015 291.13015 31324.479 31324.479 -892.42219 -892.42219 Loop time of 51.8993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.665 ns/day, 14.416 hours/ns, 19.268 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 | 51.804 | 51.804 | 51.804 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 0.04 Output | 2.2412e-05 | 2.2412e-05 | 2.2412e-05 | 0.0 | 0.00 Modify | 0.063727 | 0.063727 | 0.063727 | 0.0 | 0.12 Other | | 0.01032 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272062 ave 272062 max 272062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272062 Ave neighs/atom = 136.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736519681437, Press = 12.4196145408241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13466.422 -13466.422 -13541.647 -13541.647 291.13015 291.13015 31324.479 31324.479 -892.42219 -892.42219 8000 -13466.433 -13466.433 -13542.271 -13542.271 293.49948 293.49948 31297.751 31297.751 1203.0097 1203.0097 Loop time of 51.8295 on 1 procs for 1000 steps with 2000 atoms Performance: 1.667 ns/day, 14.397 hours/ns, 19.294 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 | 51.736 | 51.736 | 51.736 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.04 Output | 3.4014e-05 | 3.4014e-05 | 3.4014e-05 | 0.0 | 0.00 Modify | 0.063495 | 0.063495 | 0.063495 | 0.0 | 0.12 Other | | 0.009606 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272080 ave 272080 max 272080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272080 Ave neighs/atom = 136.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.920049702292, Press = 7.15571913666304 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13466.433 -13466.433 -13542.271 -13542.271 293.49948 293.49948 31297.751 31297.751 1203.0097 1203.0097 9000 -13465.356 -13465.356 -13538.496 -13538.496 283.06032 283.06032 31295.802 31295.802 1693.6283 1693.6283 Loop time of 51.6975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.360 hours/ns, 19.343 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 | 51.602 | 51.602 | 51.602 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021156 | 0.021156 | 0.021156 | 0.0 | 0.04 Output | 3.5937e-05 | 3.5937e-05 | 3.5937e-05 | 0.0 | 0.00 Modify | 0.063619 | 0.063619 | 0.063619 | 0.0 | 0.12 Other | | 0.01026 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272090 ave 272090 max 272090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272090 Ave neighs/atom = 136.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.914631431691, Press = -3.29318821309942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13465.356 -13465.356 -13538.496 -13538.496 283.06032 283.06032 31295.802 31295.802 1693.6283 1693.6283 10000 -13468.603 -13468.603 -13543.332 -13543.332 289.20977 289.20977 31343.245 31343.245 -2797.7931 -2797.7931 Loop time of 51.8285 on 1 procs for 1000 steps with 2000 atoms Performance: 1.667 ns/day, 14.397 hours/ns, 19.294 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 | 51.733 | 51.733 | 51.733 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021339 | 0.021339 | 0.021339 | 0.0 | 0.04 Output | 3.0207e-05 | 3.0207e-05 | 3.0207e-05 | 0.0 | 0.00 Modify | 0.063886 | 0.063886 | 0.063886 | 0.0 | 0.12 Other | | 0.01044 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.681803542925, Press = -10.5232595566363 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13468.603 -13468.603 -13543.332 -13543.332 289.20977 289.20977 31343.245 31343.245 -2797.7931 -2797.7931 11000 -13465.458 -13465.458 -13541.363 -13541.363 293.76279 293.76279 31342.192 31342.192 -2303.9058 -2303.9058 Loop time of 51.594 on 1 procs for 1000 steps with 2000 atoms Performance: 1.675 ns/day, 14.332 hours/ns, 19.382 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 | 51.502 | 51.502 | 51.502 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020198 | 0.020198 | 0.020198 | 0.0 | 0.04 Output | 3.0408e-05 | 3.0408e-05 | 3.0408e-05 | 0.0 | 0.00 Modify | 0.062774 | 0.062774 | 0.062774 | 0.0 | 0.12 Other | | 0.008696 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272060 ave 272060 max 272060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272060 Ave neighs/atom = 136.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342583777037, Press = 7.35915721756447 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13465.458 -13465.458 -13541.363 -13541.363 293.76279 293.76279 31342.192 31342.192 -2303.9058 -2303.9058 12000 -13467.458 -13467.458 -13540.334 -13540.334 282.03764 282.03764 31288.303 31288.303 2197.2126 2197.2126 Loop time of 51.8999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.665 ns/day, 14.417 hours/ns, 19.268 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 | 51.804 | 51.804 | 51.804 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 0.04 Output | 3.2782e-05 | 3.2782e-05 | 3.2782e-05 | 0.0 | 0.00 Modify | 0.0641 | 0.0641 | 0.0641 | 0.0 | 0.12 Other | | 0.01053 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272078 ave 272078 max 272078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272078 Ave neighs/atom = 136.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.341171019305, Press = 5.17730138929852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13467.458 -13467.458 -13540.334 -13540.334 282.03764 282.03764 31288.303 31288.303 2197.2126 2197.2126 13000 -13462.034 -13462.034 -13539.784 -13539.784 300.90236 300.90236 31308.569 31308.569 859.9888 859.9888 Loop time of 51.5514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.320 hours/ns, 19.398 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 | 51.457 | 51.457 | 51.457 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.04 Output | 3.2361e-05 | 3.2361e-05 | 3.2361e-05 | 0.0 | 0.00 Modify | 0.063493 | 0.063493 | 0.063493 | 0.0 | 0.12 Other | | 0.009999 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272146 ave 272146 max 272146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272146 Ave neighs/atom = 136.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.605329829013, Press = -0.150734588734368 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13462.034 -13462.034 -13539.784 -13539.784 300.90236 300.90236 31308.569 31308.569 859.9888 859.9888 14000 -13467.531 -13467.531 -13542.987 -13542.987 292.02095 292.02095 31310.888 31310.888 -88.361265 -88.361265 Loop time of 51.6046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.674 ns/day, 14.335 hours/ns, 19.378 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 | 51.51 | 51.51 | 51.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 0.04 Output | 6.0073e-05 | 6.0073e-05 | 6.0073e-05 | 0.0 | 0.00 Modify | 0.063373 | 0.063373 | 0.063373 | 0.0 | 0.12 Other | | 0.01037 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272098 ave 272098 max 272098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272098 Ave neighs/atom = 136.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.746497277052, Press = 1.07330821262198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13467.531 -13467.531 -13542.987 -13542.987 292.02095 292.02095 31310.888 31310.888 -88.361265 -88.361265 15000 -13467.506 -13467.506 -13543.07 -13543.07 292.43921 292.43921 31294.752 31294.752 1409.5495 1409.5495 Loop time of 52.1326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.481 hours/ns, 19.182 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.036 | 52.036 | 52.036 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 0.04 Output | 3.4184e-05 | 3.4184e-05 | 3.4184e-05 | 0.0 | 0.00 Modify | 0.064231 | 0.064231 | 0.064231 | 0.0 | 0.12 Other | | 0.01052 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272110 ave 272110 max 272110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272110 Ave neighs/atom = 136.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.704016241606, Press = 1.46839671722509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13467.506 -13467.506 -13543.07 -13543.07 292.43921 292.43921 31294.752 31294.752 1409.5495 1409.5495 16000 -13466.663 -13466.663 -13542.88 -13542.88 294.96527 294.96527 31293.367 31293.367 1541.773 1541.773 Loop time of 52.2731 on 1 procs for 1000 steps with 2000 atoms Performance: 1.653 ns/day, 14.520 hours/ns, 19.130 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 | 52.177 | 52.177 | 52.177 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.04 Output | 3.9635e-05 | 3.9635e-05 | 3.9635e-05 | 0.0 | 0.00 Modify | 0.06434 | 0.06434 | 0.06434 | 0.0 | 0.12 Other | | 0.01046 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272100 ave 272100 max 272100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272100 Ave neighs/atom = 136.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382577144073, Press = -3.79131126341077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13466.663 -13466.663 -13542.88 -13542.88 294.96527 294.96527 31293.367 31293.367 1541.773 1541.773 17000 -13469.027 -13469.027 -13543.882 -13543.882 289.69681 289.69681 31343.085 31343.085 -2794.2548 -2794.2548 Loop time of 51.8345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.667 ns/day, 14.398 hours/ns, 19.292 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 | 51.739 | 51.739 | 51.739 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 0.04 Output | 3.2111e-05 | 3.2111e-05 | 3.2111e-05 | 0.0 | 0.00 Modify | 0.063744 | 0.063744 | 0.063744 | 0.0 | 0.12 Other | | 0.01016 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272102 ave 272102 max 272102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272102 Ave neighs/atom = 136.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.313191408401, Press = -3.70305604293122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13469.027 -13469.027 -13543.882 -13543.882 289.69681 289.69681 31343.085 31343.085 -2794.2548 -2794.2548 18000 -13465.129 -13465.129 -13541.013 -13541.013 293.67865 293.67865 31337.542 31337.542 -1962.5372 -1962.5372 Loop time of 51.6724 on 1 procs for 1000 steps with 2000 atoms Performance: 1.672 ns/day, 14.353 hours/ns, 19.353 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 | 51.578 | 51.578 | 51.578 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 0.04 Output | 3.1118e-05 | 3.1118e-05 | 3.1118e-05 | 0.0 | 0.00 Modify | 0.063443 | 0.063443 | 0.063443 | 0.0 | 0.12 Other | | 0.01015 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272080 ave 272080 max 272080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272080 Ave neighs/atom = 136.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.134011718161, Press = 3.66214731880038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13465.129 -13465.129 -13541.013 -13541.013 293.67865 293.67865 31337.542 31337.542 -1962.5372 -1962.5372 19000 -13466.276 -13466.276 -13544.807 -13544.807 303.92504 303.92504 31297.066 31297.066 1063.2293 1063.2293 Loop time of 51.6983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.361 hours/ns, 19.343 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 | 51.603 | 51.603 | 51.603 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02118 | 0.02118 | 0.02118 | 0.0 | 0.04 Output | 3.6769e-05 | 3.6769e-05 | 3.6769e-05 | 0.0 | 0.00 Modify | 0.063564 | 0.063564 | 0.063564 | 0.0 | 0.12 Other | | 0.01043 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272080 ave 272080 max 272080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272080 Ave neighs/atom = 136.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984865074779, Press = 2.10216670739755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13466.276 -13466.276 -13544.807 -13544.807 303.92504 303.92504 31297.066 31297.066 1063.2293 1063.2293 20000 -13462.966 -13462.966 -13540.498 -13540.498 300.05846 300.05846 31307.223 31307.223 854.72007 854.72007 Loop time of 52.0916 on 1 procs for 1000 steps with 2000 atoms Performance: 1.659 ns/day, 14.470 hours/ns, 19.197 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 | 51.998 | 51.998 | 51.998 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020798 | 0.020798 | 0.020798 | 0.0 | 0.04 Output | 3.2491e-05 | 3.2491e-05 | 3.2491e-05 | 0.0 | 0.00 Modify | 0.063586 | 0.063586 | 0.063586 | 0.0 | 0.12 Other | | 0.009324 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272074 ave 272074 max 272074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272074 Ave neighs/atom = 136.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.951418043894, Press = -1.29675704661001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13462.966 -13462.966 -13540.498 -13540.498 300.05846 300.05846 31307.223 31307.223 854.72007 854.72007 21000 -13467.806 -13467.806 -13543.993 -13543.993 294.85132 294.85132 31353.175 31353.175 -3517.6041 -3517.6041 Loop time of 52.3883 on 1 procs for 1000 steps with 2000 atoms Performance: 1.649 ns/day, 14.552 hours/ns, 19.088 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 | 52.29 | 52.29 | 52.29 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 0.04 Output | 2.3685e-05 | 2.3685e-05 | 2.3685e-05 | 0.0 | 0.00 Modify | 0.064867 | 0.064867 | 0.064867 | 0.0 | 0.12 Other | | 0.01121 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272086 ave 272086 max 272086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272086 Ave neighs/atom = 136.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12425321203, Press = -2.72388942586278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13467.806 -13467.806 -13543.993 -13543.993 294.85132 294.85132 31353.175 31353.175 -3517.6041 -3517.6041 22000 -13462.767 -13462.767 -13539.878 -13539.878 298.42837 298.42837 31354.105 31354.105 -3114.6509 -3114.6509 Loop time of 52.0016 on 1 procs for 1000 steps with 2000 atoms Performance: 1.661 ns/day, 14.445 hours/ns, 19.230 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 | 51.906 | 51.906 | 51.906 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 0.04 Output | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 | 0.0 | 0.00 Modify | 0.063952 | 0.063952 | 0.063952 | 0.0 | 0.12 Other | | 0.01024 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272068 ave 272068 max 272068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272068 Ave neighs/atom = 136.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.228294509469, Press = 4.57878869226179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13462.767 -13462.767 -13539.878 -13539.878 298.42837 298.42837 31354.105 31354.105 -3114.6509 -3114.6509 23000 -13466.597 -13466.597 -13542.587 -13542.587 294.08841 294.08841 31288.214 31288.214 1977.4656 1977.4656 Loop time of 51.6639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.672 ns/day, 14.351 hours/ns, 19.356 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 | 51.574 | 51.574 | 51.574 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019888 | 0.019888 | 0.019888 | 0.0 | 0.04 Output | 3.178e-05 | 3.178e-05 | 3.178e-05 | 0.0 | 0.00 Modify | 0.062549 | 0.062549 | 0.062549 | 0.0 | 0.12 Other | | 0.00784 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272084 ave 272084 max 272084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272084 Ave neighs/atom = 136.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.254293031879, Press = 2.11046447395408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13466.597 -13466.597 -13542.587 -13542.587 294.08841 294.08841 31288.214 31288.214 1977.4656 1977.4656 24000 -13469.404 -13469.404 -13543.91 -13543.91 288.34569 288.34569 31295.01 31295.01 1218.7609 1218.7609 Loop time of 51.9812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.662 ns/day, 14.439 hours/ns, 19.238 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 | 51.893 | 51.893 | 51.893 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01949 | 0.01949 | 0.01949 | 0.0 | 0.04 Output | 2.9706e-05 | 2.9706e-05 | 2.9706e-05 | 0.0 | 0.00 Modify | 0.062441 | 0.062441 | 0.062441 | 0.0 | 0.12 Other | | 0.006099 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272100 ave 272100 max 272100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272100 Ave neighs/atom = 136.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274986001581, Press = -1.01019820124389 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13469.404 -13469.404 -13543.91 -13543.91 288.34569 288.34569 31295.01 31295.01 1218.7609 1218.7609 25000 -13466.805 -13466.805 -13541.065 -13541.065 287.39244 287.39244 31331.052 31331.052 -1340.1719 -1340.1719 Loop time of 52.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.652 ns/day, 14.529 hours/ns, 19.119 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 | 52.217 | 52.217 | 52.217 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019677 | 0.019677 | 0.019677 | 0.0 | 0.04 Output | 2.8934e-05 | 2.8934e-05 | 2.8934e-05 | 0.0 | 0.00 Modify | 0.062668 | 0.062668 | 0.062668 | 0.0 | 0.12 Other | | 0.006127 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272076 ave 272076 max 272076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272076 Ave neighs/atom = 136.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.219068461153, Press = -0.89301134621502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13466.805 -13466.805 -13541.065 -13541.065 287.39244 287.39244 31331.052 31331.052 -1340.1719 -1340.1719 26000 -13466.144 -13466.144 -13541.737 -13541.737 292.55508 292.55508 31331.605 31331.605 -1451.6319 -1451.6319 Loop time of 52.0626 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.462 hours/ns, 19.208 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 | 51.975 | 51.975 | 51.975 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.04 Output | 2.8934e-05 | 2.8934e-05 | 2.8934e-05 | 0.0 | 0.00 Modify | 0.062258 | 0.062258 | 0.062258 | 0.0 | 0.12 Other | | 0.00611 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272100 ave 272100 max 272100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272100 Ave neighs/atom = 136.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091989673808, Press = 2.31993331582452 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13466.144 -13466.144 -13541.737 -13541.737 292.55508 292.55508 31331.605 31331.605 -1451.6319 -1451.6319 27000 -13465.392 -13465.392 -13541.294 -13541.294 293.74794 293.74794 31255.131 31255.131 4999.8027 4999.8027 Loop time of 52.074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.659 ns/day, 14.465 hours/ns, 19.203 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 | 51.986 | 51.986 | 51.986 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019513 | 0.019513 | 0.019513 | 0.0 | 0.04 Output | 2.8654e-05 | 2.8654e-05 | 2.8654e-05 | 0.0 | 0.00 Modify | 0.062298 | 0.062298 | 0.062298 | 0.0 | 0.12 Other | | 0.006095 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272080 ave 272080 max 272080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272080 Ave neighs/atom = 136.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007308037717, Press = 2.68564760062128 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13465.392 -13465.392 -13541.294 -13541.294 293.74794 293.74794 31255.131 31255.131 4999.8027 4999.8027 28000 -13469.702 -13469.702 -13543.58 -13543.58 285.91387 285.91387 31291.392 31291.392 1380.4194 1380.4194 Loop time of 52.3267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.651 ns/day, 14.535 hours/ns, 19.111 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 | 52.238 | 52.238 | 52.238 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019878 | 0.019878 | 0.019878 | 0.0 | 0.04 Output | 2.8203e-05 | 2.8203e-05 | 2.8203e-05 | 0.0 | 0.00 Modify | 0.062941 | 0.062941 | 0.062941 | 0.0 | 0.12 Other | | 0.006202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272106 ave 272106 max 272106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272106 Ave neighs/atom = 136.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937745468007, Press = -1.43386675417444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13469.702 -13469.702 -13543.58 -13543.58 285.91387 285.91387 31291.392 31291.392 1380.4194 1380.4194 29000 -13464.692 -13464.692 -13540.891 -13540.891 294.89907 294.89907 31335.576 31335.576 -1808.5414 -1808.5414 Loop time of 52.1754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.656 ns/day, 14.493 hours/ns, 19.166 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 | 52.087 | 52.087 | 52.087 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019699 | 0.019699 | 0.019699 | 0.0 | 0.04 Output | 2.1701e-05 | 2.1701e-05 | 2.1701e-05 | 0.0 | 0.00 Modify | 0.062403 | 0.062403 | 0.062403 | 0.0 | 0.12 Other | | 0.006147 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272116 ave 272116 max 272116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272116 Ave neighs/atom = 136.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932052941802, Press = 0.116524141446187 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13464.692 -13464.692 -13540.891 -13540.891 294.89907 294.89907 31335.576 31335.576 -1808.5414 -1808.5414 30000 -13466.651 -13466.651 -13544.124 -13544.124 299.82956 299.82956 31322.79 31322.79 -944.00079 -944.00079 Loop time of 51.9051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.665 ns/day, 14.418 hours/ns, 19.266 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 | 51.817 | 51.817 | 51.817 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019427 | 0.019427 | 0.019427 | 0.0 | 0.04 Output | 3.0477e-05 | 3.0477e-05 | 3.0477e-05 | 0.0 | 0.00 Modify | 0.062197 | 0.062197 | 0.062197 | 0.0 | 0.12 Other | | 0.006095 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272094 ave 272094 max 272094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272094 Ave neighs/atom = 136.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928054667504, Press = 1.29688977143411 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13466.651 -13466.651 -13544.124 -13544.124 299.82956 299.82956 31322.79 31322.79 -944.00079 -944.00079 31000 -13461.522 -13461.522 -13539.787 -13539.787 302.89351 302.89351 31299.955 31299.955 1443.8437 1443.8437 Loop time of 52.2236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.654 ns/day, 14.507 hours/ns, 19.148 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 | 52.135 | 52.135 | 52.135 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 0.04 Output | 2.9466e-05 | 2.9466e-05 | 2.9466e-05 | 0.0 | 0.00 Modify | 0.062756 | 0.062756 | 0.062756 | 0.0 | 0.12 Other | | 0.006142 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272050 ave 272050 max 272050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272050 Ave neighs/atom = 136.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.992212084973, Press = 1.58906324083474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13461.522 -13461.522 -13539.787 -13539.787 302.89351 302.89351 31299.955 31299.955 1443.8437 1443.8437 32000 -13466.736 -13466.736 -13543.855 -13543.855 298.45613 298.45613 31271.936 31271.936 3167.4136 3167.4136 Loop time of 51.9523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.663 ns/day, 14.431 hours/ns, 19.248 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 | 51.865 | 51.865 | 51.865 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019467 | 0.019467 | 0.019467 | 0.0 | 0.04 Output | 3.7702e-05 | 3.7702e-05 | 3.7702e-05 | 0.0 | 0.00 Modify | 0.062138 | 0.062138 | 0.062138 | 0.0 | 0.12 Other | | 0.006063 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272122 ave 272122 max 272122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272122 Ave neighs/atom = 136.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116616529135, Press = -0.785574718654867 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13466.736 -13466.736 -13543.855 -13543.855 298.45613 298.45613 31271.936 31271.936 3167.4136 3167.4136 33000 -13465.319 -13465.319 -13542.214 -13542.214 297.59372 297.59372 31341.589 31341.589 -2519.8828 -2519.8828 Loop time of 51.8458 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.402 hours/ns, 19.288 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 | 51.758 | 51.758 | 51.758 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 0.04 Output | 2.8373e-05 | 2.8373e-05 | 2.8373e-05 | 0.0 | 0.00 Modify | 0.062232 | 0.062232 | 0.062232 | 0.0 | 0.12 Other | | 0.006057 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272106 ave 272106 max 272106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272106 Ave neighs/atom = 136.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111703351381, Press = -1.81172034757571 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13465.319 -13465.319 -13542.214 -13542.214 297.59372 297.59372 31341.589 31341.589 -2519.8828 -2519.8828 34000 -13470.152 -13470.152 -13543.779 -13543.779 284.9436 284.9436 31334.968 31334.968 -2197.804 -2197.804 Loop time of 52.1244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.479 hours/ns, 19.185 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 | 52.036 | 52.036 | 52.036 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019448 | 0.019448 | 0.019448 | 0.0 | 0.04 Output | 2.8965e-05 | 2.8965e-05 | 2.8965e-05 | 0.0 | 0.00 Modify | 0.062515 | 0.062515 | 0.062515 | 0.0 | 0.12 Other | | 0.006052 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272070 ave 272070 max 272070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272070 Ave neighs/atom = 136.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.077097652032, Press = 1.44943402949958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13490.375 -13490.375 -13555.021 -13555.021 250.18501 250.18501 31292.784 31292.784 -452.81967 -452.81967 35000 -13487.726 -13487.726 -13554.261 -13554.261 257.49763 257.49763 31287.16 31287.16 200.55628 200.55628 Loop time of 52.0953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.471 hours/ns, 19.196 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 | 52.008 | 52.008 | 52.008 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 0.04 Output | 4.0757e-05 | 4.0757e-05 | 4.0757e-05 | 0.0 | 0.00 Modify | 0.062401 | 0.062401 | 0.062401 | 0.0 | 0.12 Other | | 0.006026 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272046 ave 272046 max 272046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272046 Ave neighs/atom = 136.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.814943722501, Press = -0.629823328816216 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13487.726 -13487.726 -13554.261 -13554.261 257.49763 257.49763 31287.16 31287.16 200.55628 200.55628 36000 -13488.298 -13488.298 -13553.623 -13553.623 252.81314 252.81314 31303.251 31303.251 -1171.7017 -1171.7017 Loop time of 51.8076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.668 ns/day, 14.391 hours/ns, 19.302 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 | 51.72 | 51.72 | 51.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 0.04 Output | 3.3563e-05 | 3.3563e-05 | 3.3563e-05 | 0.0 | 0.00 Modify | 0.062119 | 0.062119 | 0.062119 | 0.0 | 0.12 Other | | 0.006016 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272058 ave 272058 max 272058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272058 Ave neighs/atom = 136.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813819781768, Press = -1.83627154249527 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13488.298 -13488.298 -13553.623 -13553.623 252.81314 252.81314 31303.251 31303.251 -1171.7017 -1171.7017 37000 -13487.627 -13487.627 -13552.901 -13552.901 252.61519 252.61519 31271.367 31271.367 1656.247 1656.247 Loop time of 52.1326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.481 hours/ns, 19.182 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.044 | 52.044 | 52.044 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.04 Output | 4.4894e-05 | 4.4894e-05 | 4.4894e-05 | 0.0 | 0.00 Modify | 0.062661 | 0.062661 | 0.062661 | 0.0 | 0.12 Other | | 0.006045 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272044 ave 272044 max 272044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272044 Ave neighs/atom = 136.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84141887799, Press = -1.3178934642396 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13487.627 -13487.627 -13552.901 -13552.901 252.61519 252.61519 31271.367 31271.367 1656.247 1656.247 38000 -13489.518 -13489.518 -13553.572 -13553.572 247.89789 247.89789 31321.18 31321.18 -2810.0526 -2810.0526 Loop time of 51.8171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.667 ns/day, 14.394 hours/ns, 19.299 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 | 51.729 | 51.729 | 51.729 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 0.04 Output | 3.7421e-05 | 3.7421e-05 | 3.7421e-05 | 0.0 | 0.00 Modify | 0.062196 | 0.062196 | 0.062196 | 0.0 | 0.12 Other | | 0.006024 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272064 ave 272064 max 272064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272064 Ave neighs/atom = 136.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.783259077781, Press = -0.747068649235663 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13489.518 -13489.518 -13553.572 -13553.572 247.89789 247.89789 31321.18 31321.18 -2810.0526 -2810.0526 39000 -13488.401 -13488.401 -13553.45 -13553.45 251.74586 251.74586 31264.153 31264.153 2127.9716 2127.9716 Loop time of 51.9509 on 1 procs for 1000 steps with 2000 atoms Performance: 1.663 ns/day, 14.431 hours/ns, 19.249 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 | 51.863 | 51.863 | 51.863 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019342 | 0.019342 | 0.019342 | 0.0 | 0.04 Output | 3.6489e-05 | 3.6489e-05 | 3.6489e-05 | 0.0 | 0.00 Modify | 0.062361 | 0.062361 | 0.062361 | 0.0 | 0.12 Other | | 0.006014 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272034 ave 272034 max 272034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272034 Ave neighs/atom = 136.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831911070391, Press = -2.62993086295268 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13488.401 -13488.401 -13553.45 -13553.45 251.74586 251.74586 31264.153 31264.153 2127.9716 2127.9716 40000 -13484.325 -13484.325 -13552.999 -13552.999 265.77381 265.77381 31300.203 31300.203 -781.70048 -781.70048 Loop time of 52.2031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.655 ns/day, 14.501 hours/ns, 19.156 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 | 52.115 | 52.115 | 52.115 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019427 | 0.019427 | 0.019427 | 0.0 | 0.04 Output | 2.8163e-05 | 2.8163e-05 | 2.8163e-05 | 0.0 | 0.00 Modify | 0.062566 | 0.062566 | 0.062566 | 0.0 | 0.12 Other | | 0.006029 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272062 ave 272062 max 272062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272062 Ave neighs/atom = 136.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895831664975, Press = -0.0399865512872969 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13484.325 -13484.325 -13552.999 -13552.999 265.77381 265.77381 31300.203 31300.203 -781.70048 -781.70048 41000 -13488.456 -13488.456 -13553.911 -13553.911 253.31839 253.31839 31294.813 31294.813 -333.77883 -333.77883 Loop time of 51.8378 on 1 procs for 1000 steps with 2000 atoms Performance: 1.667 ns/day, 14.399 hours/ns, 19.291 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 | 51.75 | 51.75 | 51.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 0.04 Output | 4.4173e-05 | 4.4173e-05 | 4.4173e-05 | 0.0 | 0.00 Modify | 0.062236 | 0.062236 | 0.062236 | 0.0 | 0.12 Other | | 0.006003 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272042 ave 272042 max 272042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272042 Ave neighs/atom = 136.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926194771529, Press = -1.65390541806664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13488.456 -13488.456 -13553.911 -13553.911 253.31839 253.31839 31294.813 31294.813 -333.77883 -333.77883 42000 -13485.993 -13485.993 -13551.884 -13551.884 255.00582 255.00582 31277.11 31277.11 1335.7947 1335.7947 Loop time of 51.8486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.402 hours/ns, 19.287 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 | 51.761 | 51.761 | 51.761 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 0.04 Output | 3.5306e-05 | 3.5306e-05 | 3.5306e-05 | 0.0 | 0.00 Modify | 0.062052 | 0.062052 | 0.062052 | 0.0 | 0.12 Other | | 0.006015 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272042 ave 272042 max 272042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272042 Ave neighs/atom = 136.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957401396914, Press = -0.708412908509261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13485.993 -13485.993 -13551.884 -13551.884 255.00582 255.00582 31277.11 31277.11 1335.7947 1335.7947 43000 -13490.277 -13490.277 -13555.617 -13555.617 252.87327 252.87327 31313.316 31313.316 -2214.667 -2214.667 Loop time of 52.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.480 hours/ns, 19.184 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 | 52.039 | 52.039 | 52.039 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.04 Output | 3.2592e-05 | 3.2592e-05 | 3.2592e-05 | 0.0 | 0.00 Modify | 0.062337 | 0.062337 | 0.062337 | 0.0 | 0.12 Other | | 0.005992 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272060 ave 272060 max 272060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272060 Ave neighs/atom = 136.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933504241229, Press = -1.33062031124634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13490.277 -13490.277 -13555.617 -13555.617 252.87327 252.87327 31313.316 31313.316 -2214.667 -2214.667 44000 -13487.458 -13487.458 -13552.493 -13552.493 251.68924 251.68924 31261.264 31261.264 2478.8379 2478.8379 Loop time of 52.095 on 1 procs for 1000 steps with 2000 atoms Performance: 1.659 ns/day, 14.471 hours/ns, 19.196 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 | 52.007 | 52.007 | 52.007 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 0.04 Output | 3.4705e-05 | 3.4705e-05 | 3.4705e-05 | 0.0 | 0.00 Modify | 0.062291 | 0.062291 | 0.062291 | 0.0 | 0.12 Other | | 0.006017 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272036 ave 272036 max 272036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272036 Ave neighs/atom = 136.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910394293026, Press = -1.59815506421497 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13487.458 -13487.458 -13552.493 -13552.493 251.68924 251.68924 31261.264 31261.264 2478.8379 2478.8379 45000 -13486.547 -13486.547 -13552.939 -13552.939 256.94689 256.94689 31309.579 31309.579 -1475.6872 -1475.6872 Loop time of 51.8507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.403 hours/ns, 19.286 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 | 51.763 | 51.763 | 51.763 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 0.04 Output | 3.6078e-05 | 3.6078e-05 | 3.6078e-05 | 0.0 | 0.00 Modify | 0.062355 | 0.062355 | 0.062355 | 0.0 | 0.12 Other | | 0.00602 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272088 ave 272088 max 272088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272088 Ave neighs/atom = 136.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.863407205533, Press = -0.0769761015308406 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13486.547 -13486.547 -13552.939 -13552.939 256.94689 256.94689 31309.579 31309.579 -1475.6872 -1475.6872 46000 -13488.915 -13488.915 -13554.285 -13554.285 252.98857 252.98857 31284.991 31284.991 371.60348 371.60348 Loop time of 52.1341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.482 hours/ns, 19.181 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 | 52.046 | 52.046 | 52.046 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.04 Output | 4.1017e-05 | 4.1017e-05 | 4.1017e-05 | 0.0 | 0.00 Modify | 0.062469 | 0.062469 | 0.062469 | 0.0 | 0.12 Other | | 0.006045 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272062 ave 272062 max 272062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272062 Ave neighs/atom = 136.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.871112460066, Press = -1.59062187325067 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13488.915 -13488.915 -13554.285 -13554.285 252.98857 252.98857 31284.991 31284.991 371.60348 371.60348 47000 -13488.409 -13488.409 -13552.815 -13552.815 249.25722 249.25722 31285.799 31285.799 333.47896 333.47896 Loop time of 52.1007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.472 hours/ns, 19.194 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 | 52.013 | 52.013 | 52.013 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019447 | 0.019447 | 0.019447 | 0.0 | 0.04 Output | 2.3855e-05 | 2.3855e-05 | 2.3855e-05 | 0.0 | 0.00 Modify | 0.062414 | 0.062414 | 0.062414 | 0.0 | 0.12 Other | | 0.006036 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272034 ave 272034 max 272034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272034 Ave neighs/atom = 136.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924196786326, Press = -0.866199962694869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13488.409 -13488.409 -13552.815 -13552.815 249.25722 249.25722 31285.799 31285.799 333.47896 333.47896 48000 -13485.33 -13485.33 -13553.03 -13553.03 262.00534 262.00534 31296.316 31296.316 -361.47948 -361.47948 Loop time of 51.7587 on 1 procs for 1000 steps with 2000 atoms Performance: 1.669 ns/day, 14.377 hours/ns, 19.320 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 | 51.671 | 51.671 | 51.671 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 0.04 Output | 3.0618e-05 | 3.0618e-05 | 3.0618e-05 | 0.0 | 0.00 Modify | 0.062334 | 0.062334 | 0.062334 | 0.0 | 0.12 Other | | 0.006005 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272060 ave 272060 max 272060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272060 Ave neighs/atom = 136.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958397352237, Press = -0.853267558500897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13485.33 -13485.33 -13553.03 -13553.03 262.00534 262.00534 31296.316 31296.316 -361.47948 -361.47948 49000 -13488.103 -13488.103 -13553.088 -13553.088 251.49685 251.49685 31286.336 31286.336 258.83608 258.83608 Loop time of 51.8695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.408 hours/ns, 19.279 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 | 51.782 | 51.782 | 51.782 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 0.04 Output | 3.0378e-05 | 3.0378e-05 | 3.0378e-05 | 0.0 | 0.00 Modify | 0.062177 | 0.062177 | 0.062177 | 0.0 | 0.12 Other | | 0.006002 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272056 ave 272056 max 272056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272056 Ave neighs/atom = 136.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969299619241, Press = -1.09765404333274 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13488.103 -13488.103 -13553.088 -13553.088 251.49685 251.49685 31286.336 31286.336 258.83608 258.83608 50000 -13488.238 -13488.238 -13553.75 -13553.75 253.539 253.539 31292.3 31292.3 -210.80384 -210.80384 Loop time of 51.9762 on 1 procs for 1000 steps with 2000 atoms Performance: 1.662 ns/day, 14.438 hours/ns, 19.240 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 | 51.889 | 51.889 | 51.889 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 0.04 Output | 3.0808e-05 | 3.0808e-05 | 3.0808e-05 | 0.0 | 0.00 Modify | 0.062209 | 0.062209 | 0.062209 | 0.0 | 0.12 Other | | 0.006002 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272046 ave 272046 max 272046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272046 Ave neighs/atom = 136.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002671917414, Press = -1.02341324760902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13488.238 -13488.238 -13553.75 -13553.75 253.539 253.539 31292.3 31292.3 -210.80384 -210.80384 51000 -13488.867 -13488.867 -13555.307 -13555.307 257.12991 257.12991 31289.605 31289.605 -177.25022 -177.25022 Loop time of 52.2269 on 1 procs for 1000 steps with 2000 atoms Performance: 1.654 ns/day, 14.507 hours/ns, 19.147 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 | 52.138 | 52.138 | 52.138 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019497 | 0.019497 | 0.019497 | 0.0 | 0.04 Output | 3.0146e-05 | 3.0146e-05 | 3.0146e-05 | 0.0 | 0.00 Modify | 0.06294 | 0.06294 | 0.06294 | 0.0 | 0.12 Other | | 0.006043 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272036 ave 272036 max 272036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272036 Ave neighs/atom = 136.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986851797466, Press = -1.22165188887773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13488.867 -13488.867 -13555.307 -13555.307 257.12991 257.12991 31289.605 31289.605 -177.25022 -177.25022 52000 -13489.337 -13489.337 -13554.72 -13554.72 253.03849 253.03849 31284.633 31284.633 164.47617 164.47617 Loop time of 52.049 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.458 hours/ns, 19.213 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 | 51.961 | 51.961 | 51.961 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019323 | 0.019323 | 0.019323 | 0.0 | 0.04 Output | 4.8061e-05 | 4.8061e-05 | 4.8061e-05 | 0.0 | 0.00 Modify | 0.062292 | 0.062292 | 0.062292 | 0.0 | 0.12 Other | | 0.006004 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272050 ave 272050 max 272050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272050 Ave neighs/atom = 136.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992752656929, Press = -0.605551239196181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13489.337 -13489.337 -13554.72 -13554.72 253.03849 253.03849 31284.633 31284.633 164.47617 164.47617 53000 -13488.784 -13488.784 -13554.035 -13554.035 252.52525 252.52525 31298.777 31298.777 -864.68277 -864.68277 Loop time of 52.0213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.661 ns/day, 14.450 hours/ns, 19.223 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 | 51.934 | 51.934 | 51.934 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 0.04 Output | 2.9907e-05 | 2.9907e-05 | 2.9907e-05 | 0.0 | 0.00 Modify | 0.062229 | 0.062229 | 0.062229 | 0.0 | 0.12 Other | | 0.006004 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272044 ave 272044 max 272044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272044 Ave neighs/atom = 136.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941623478488, Press = -1.48294968789064 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13488.784 -13488.784 -13554.035 -13554.035 252.52525 252.52525 31298.777 31298.777 -864.68277 -864.68277 54000 -13488.214 -13488.214 -13552.887 -13552.887 250.29305 250.29305 31266.229 31266.229 1945.7978 1945.7978 Loop time of 51.9661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.663 ns/day, 14.435 hours/ns, 19.243 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 | 51.879 | 51.879 | 51.879 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019314 | 0.019314 | 0.019314 | 0.0 | 0.04 Output | 2.9205e-05 | 2.9205e-05 | 2.9205e-05 | 0.0 | 0.00 Modify | 0.062191 | 0.062191 | 0.062191 | 0.0 | 0.12 Other | | 0.006002 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272052 ave 272052 max 272052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272052 Ave neighs/atom = 136.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949617790634, Press = -0.608421248396058 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13488.214 -13488.214 -13552.887 -13552.887 250.29305 250.29305 31266.229 31266.229 1945.7978 1945.7978 55000 -13488.828 -13488.828 -13554.091 -13554.091 252.57493 252.57493 31324.013 31324.013 -3026.0465 -3026.0465 Loop time of 52.0092 on 1 procs for 1000 steps with 2000 atoms Performance: 1.661 ns/day, 14.447 hours/ns, 19.227 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 | 51.921 | 51.921 | 51.921 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 0.04 Output | 2.1741e-05 | 2.1741e-05 | 2.1741e-05 | 0.0 | 0.00 Modify | 0.062353 | 0.062353 | 0.062353 | 0.0 | 0.12 Other | | 0.005999 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272036 ave 272036 max 272036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272036 Ave neighs/atom = 136.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912184176834, Press = -1.22654596644863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13488.828 -13488.828 -13554.091 -13554.091 252.57493 252.57493 31324.013 31324.013 -3026.0465 -3026.0465 56000 -13485.364 -13485.364 -13552.837 -13552.837 261.127 261.127 31260.802 31260.802 2685.8687 2685.8687 Loop time of 52.1509 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.486 hours/ns, 19.175 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 | 52.063 | 52.063 | 52.063 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 0.04 Output | 3.0437e-05 | 3.0437e-05 | 3.0437e-05 | 0.0 | 0.00 Modify | 0.062451 | 0.062451 | 0.062451 | 0.0 | 0.12 Other | | 0.005992 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272036 ave 272036 max 272036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272036 Ave neighs/atom = 136.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944086778491, Press = -1.17285809224376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13485.364 -13485.364 -13552.837 -13552.837 261.127 261.127 31260.802 31260.802 2685.8687 2685.8687 57000 -13489.504 -13489.504 -13554.978 -13554.978 253.39109 253.39109 31304.892 31304.892 -1503.5123 -1503.5123 Loop time of 52.1504 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.486 hours/ns, 19.175 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 | 52.062 | 52.062 | 52.062 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 0.04 Output | 3.0237e-05 | 3.0237e-05 | 3.0237e-05 | 0.0 | 0.00 Modify | 0.062536 | 0.062536 | 0.062536 | 0.0 | 0.12 Other | | 0.00602 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272080 ave 272080 max 272080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272080 Ave neighs/atom = 136.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938474008235, Press = -0.477771724497381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13489.504 -13489.504 -13554.978 -13554.978 253.39109 253.39109 31304.892 31304.892 -1503.5123 -1503.5123 58000 -13489.443 -13489.443 -13553.296 -13553.296 247.11715 247.11715 31287.376 31287.376 43.714156 43.714156 Loop time of 52.0948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.659 ns/day, 14.471 hours/ns, 19.196 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 | 52.007 | 52.007 | 52.007 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01947 | 0.01947 | 0.01947 | 0.0 | 0.04 Output | 3.3313e-05 | 3.3313e-05 | 3.3313e-05 | 0.0 | 0.00 Modify | 0.062266 | 0.062266 | 0.062266 | 0.0 | 0.12 Other | | 0.006017 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272032 ave 272032 max 272032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272032 Ave neighs/atom = 136.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931116369456, Press = -0.940072468719766 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13489.443 -13489.443 -13553.296 -13553.296 247.11715 247.11715 31287.376 31287.376 43.714156 43.714156 59000 -13488.463 -13488.463 -13552.911 -13552.911 249.41985 249.41985 31291.337 31291.337 -184.28366 -184.28366 Loop time of 51.6557 on 1 procs for 1000 steps with 2000 atoms Performance: 1.673 ns/day, 14.349 hours/ns, 19.359 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 | 51.569 | 51.569 | 51.569 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019243 | 0.019243 | 0.019243 | 0.0 | 0.04 Output | 2.9435e-05 | 2.9435e-05 | 2.9435e-05 | 0.0 | 0.00 Modify | 0.061806 | 0.061806 | 0.061806 | 0.0 | 0.12 Other | | 0.005988 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272034 ave 272034 max 272034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272034 Ave neighs/atom = 136.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963933468129, Press = -0.694486338399781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13488.463 -13488.463 -13552.911 -13552.911 249.41985 249.41985 31291.337 31291.337 -184.28366 -184.28366 60000 -13488.406 -13488.406 -13552.935 -13552.935 249.73193 249.73193 31298.879 31298.879 -719.79917 -719.79917 Loop time of 51.8376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.667 ns/day, 14.399 hours/ns, 19.291 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 | 51.75 | 51.75 | 51.75 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019308 | 0.019308 | 0.019308 | 0.0 | 0.04 Output | 2.9565e-05 | 2.9565e-05 | 2.9565e-05 | 0.0 | 0.00 Modify | 0.062026 | 0.062026 | 0.062026 | 0.0 | 0.12 Other | | 0.005977 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272068 ave 272068 max 272068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272068 Ave neighs/atom = 136.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996931703334, Press = -1.16448974081468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13488.406 -13488.406 -13552.935 -13552.935 249.73193 249.73193 31298.879 31298.879 -719.79917 -719.79917 61000 -13488.875 -13488.875 -13555.833 -13555.833 259.13636 259.13636 31270.154 31270.154 1311.2554 1311.2554 Loop time of 52.2677 on 1 procs for 1000 steps with 2000 atoms Performance: 1.653 ns/day, 14.519 hours/ns, 19.132 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 | 52.18 | 52.18 | 52.18 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 0.04 Output | 3.0227e-05 | 3.0227e-05 | 3.0227e-05 | 0.0 | 0.00 Modify | 0.0625 | 0.0625 | 0.0625 | 0.0 | 0.12 Other | | 0.006031 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272054 ave 272054 max 272054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272054 Ave neighs/atom = 136.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02330124642, Press = -0.715914073039182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13488.875 -13488.875 -13555.833 -13555.833 259.13636 259.13636 31270.154 31270.154 1311.2554 1311.2554 62000 -13485.928 -13485.928 -13552.98 -13552.98 259.49739 259.49739 31316.456 31316.456 -2211.7707 -2211.7707 Loop time of 52.0068 on 1 procs for 1000 steps with 2000 atoms Performance: 1.661 ns/day, 14.446 hours/ns, 19.228 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 | 51.919 | 51.919 | 51.919 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 0.04 Output | 2.1732e-05 | 2.1732e-05 | 2.1732e-05 | 0.0 | 0.00 Modify | 0.062595 | 0.062595 | 0.062595 | 0.0 | 0.12 Other | | 0.006033 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272146 ave 272146 max 272146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272146 Ave neighs/atom = 136.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871111625444, Press = -1.72619293152497 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13449.073 -13449.073 -13532.338 -13532.338 322.24423 322.24423 31349.421 31349.421 -1542.9611 -1542.9611 63000 -13443.652 -13443.652 -13530.511 -13530.511 336.15241 336.15241 31333.084 31333.084 350.66068 350.66068 Loop time of 51.373 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.270 hours/ns, 19.465 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 | 51.286 | 51.286 | 51.286 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 0.04 Output | 3.7441e-05 | 3.7441e-05 | 3.7441e-05 | 0.0 | 0.00 Modify | 0.061727 | 0.061727 | 0.061727 | 0.0 | 0.12 Other | | 0.005902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272170 ave 272170 max 272170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272170 Ave neighs/atom = 136.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835392496797, Press = -1.79763262086327 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13443.652 -13443.652 -13530.511 -13530.511 336.15241 336.15241 31333.084 31333.084 350.66068 350.66068 64000 -13444.41 -13444.41 -13530.566 -13530.566 333.43332 333.43332 31312.418 31312.418 2060.5782 2060.5782 Loop time of 51.44 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.289 hours/ns, 19.440 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 | 51.353 | 51.353 | 51.353 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019278 | 0.019278 | 0.019278 | 0.0 | 0.04 Output | 3.6549e-05 | 3.6549e-05 | 3.6549e-05 | 0.0 | 0.00 Modify | 0.061692 | 0.061692 | 0.061692 | 0.0 | 0.12 Other | | 0.00591 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272112 ave 272112 max 272112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272112 Ave neighs/atom = 136.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83862386267, Press = -1.25183433056278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13444.41 -13444.41 -13530.566 -13530.566 333.43332 333.43332 31312.418 31312.418 2060.5782 2060.5782 65000 -13440.663 -13440.663 -13528.921 -13528.921 341.56987 341.56987 31326.027 31326.027 1244.5235 1244.5235 Loop time of 51.5424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.317 hours/ns, 19.402 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 | 51.456 | 51.456 | 51.456 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01924 | 0.01924 | 0.01924 | 0.0 | 0.04 Output | 2.4216e-05 | 2.4216e-05 | 2.4216e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.12 Other | | 0.005887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272210 ave 272210 max 272210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272210 Ave neighs/atom = 136.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853057767083, Press = -0.168769618337278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13440.663 -13440.663 -13528.921 -13528.921 341.56987 341.56987 31326.027 31326.027 1244.5235 1244.5235 66000 -13447.33 -13447.33 -13530.072 -13530.072 320.22058 320.22058 31379.639 31379.639 -3553.7728 -3553.7728 Loop time of 51.3318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.259 hours/ns, 19.481 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.245 | 51.245 | 51.245 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019298 | 0.019298 | 0.019298 | 0.0 | 0.04 Output | 4.3963e-05 | 4.3963e-05 | 4.3963e-05 | 0.0 | 0.00 Modify | 0.061725 | 0.061725 | 0.061725 | 0.0 | 0.12 Other | | 0.0059 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272232 ave 272232 max 272232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272232 Ave neighs/atom = 136.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890895030866, Press = -0.297114327452451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13447.33 -13447.33 -13530.072 -13530.072 320.22058 320.22058 31379.639 31379.639 -3553.7728 -3553.7728 67000 -13441.258 -13441.258 -13530.109 -13530.109 343.8635 343.8635 31370.368 31370.368 -2455.619 -2455.619 Loop time of 51.3837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.273 hours/ns, 19.461 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 | 51.297 | 51.297 | 51.297 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 0.04 Output | 4.3272e-05 | 4.3272e-05 | 4.3272e-05 | 0.0 | 0.00 Modify | 0.061754 | 0.061754 | 0.061754 | 0.0 | 0.12 Other | | 0.005918 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272130 ave 272130 max 272130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272130 Ave neighs/atom = 136.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938058051762, Press = -1.67368551800593 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13441.258 -13441.258 -13530.109 -13530.109 343.8635 343.8635 31370.368 31370.368 -2455.619 -2455.619 68000 -13448.216 -13448.216 -13533.341 -13533.341 329.44244 329.44244 31322.574 31322.574 888.08274 888.08274 Loop time of 51.2977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.684 ns/day, 14.249 hours/ns, 19.494 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 | 51.211 | 51.211 | 51.211 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019166 | 0.019166 | 0.019166 | 0.0 | 0.04 Output | 3.3493e-05 | 3.3493e-05 | 3.3493e-05 | 0.0 | 0.00 Modify | 0.061707 | 0.061707 | 0.061707 | 0.0 | 0.12 Other | | 0.005958 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272150 ave 272150 max 272150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272150 Ave neighs/atom = 136.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.968988699419, Press = -1.68365326952134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13448.216 -13448.216 -13533.341 -13533.341 329.44244 329.44244 31322.574 31322.574 888.08274 888.08274 69000 -13444.98 -13444.98 -13529.603 -13529.603 327.50201 327.50201 31312.953 31312.953 2158.8105 2158.8105 Loop time of 51.3715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.270 hours/ns, 19.466 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 | 51.285 | 51.285 | 51.285 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 0.04 Output | 3.3313e-05 | 3.3313e-05 | 3.3313e-05 | 0.0 | 0.00 Modify | 0.061651 | 0.061651 | 0.061651 | 0.0 | 0.12 Other | | 0.005939 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272168 ave 272168 max 272168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272168 Ave neighs/atom = 136.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9308018095, Press = -1.06230093668548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13444.98 -13444.98 -13529.603 -13529.603 327.50201 327.50201 31312.953 31312.953 2158.8105 2158.8105 70000 -13448.48 -13448.48 -13533.652 -13533.652 329.62668 329.62668 31320.975 31320.975 1057.4868 1057.4868 Loop time of 51.244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.686 ns/day, 14.234 hours/ns, 19.514 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 | 51.157 | 51.157 | 51.157 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 0.04 Output | 3.3873e-05 | 3.3873e-05 | 3.3873e-05 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.12 Other | | 0.006015 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272210 ave 272210 max 272210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272210 Ave neighs/atom = 136.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916068915948, Press = -0.616232526789592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13448.48 -13448.48 -13533.652 -13533.652 329.62668 329.62668 31320.975 31320.975 1057.4868 1057.4868 71000 -13445.564 -13445.564 -13532.482 -13532.482 336.38512 336.38512 31378.245 31378.245 -3696.4188 -3696.4188 Loop time of 51.3195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.684 ns/day, 14.255 hours/ns, 19.486 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 | 51.233 | 51.233 | 51.233 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 0.04 Output | 4.1088e-05 | 4.1088e-05 | 4.1088e-05 | 0.0 | 0.00 Modify | 0.061711 | 0.061711 | 0.061711 | 0.0 | 0.12 Other | | 0.005934 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272170 ave 272170 max 272170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272170 Ave neighs/atom = 136.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957228484132, Press = -0.630533074742177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13445.564 -13445.564 -13532.482 -13532.482 336.38512 336.38512 31378.245 31378.245 -3696.4188 -3696.4188 72000 -13443.414 -13443.414 -13531.406 -13531.406 340.53866 340.53866 31383.031 31383.031 -3931.6312 -3931.6312 Loop time of 51.3389 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.261 hours/ns, 19.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.252 | 51.252 | 51.252 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 0.04 Output | 2.2933e-05 | 2.2933e-05 | 2.2933e-05 | 0.0 | 0.00 Modify | 0.061643 | 0.061643 | 0.061643 | 0.0 | 0.12 Other | | 0.00591 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272120 ave 272120 max 272120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272120 Ave neighs/atom = 136.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977406848791, Press = -1.98491662286022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13443.414 -13443.414 -13531.406 -13531.406 340.53866 340.53866 31383.031 31383.031 -3931.6312 -3931.6312 73000 -13446.681 -13446.681 -13531.025 -13531.025 326.42035 326.42035 31328.291 31328.291 733.28739 733.28739 Loop time of 51.3248 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.257 hours/ns, 19.484 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 | 51.238 | 51.238 | 51.238 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019149 | 0.019149 | 0.019149 | 0.0 | 0.04 Output | 3.1769e-05 | 3.1769e-05 | 3.1769e-05 | 0.0 | 0.00 Modify | 0.061637 | 0.061637 | 0.061637 | 0.0 | 0.12 Other | | 0.005922 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029889031569, Press = -1.45833638539199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13446.681 -13446.681 -13531.025 -13531.025 326.42035 326.42035 31328.291 31328.291 733.28739 733.28739 74000 -13443.986 -13443.986 -13529.076 -13529.076 329.30848 329.30848 31323.853 31323.853 1216.6063 1216.6063 Loop time of 51.4519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.679 ns/day, 14.292 hours/ns, 19.436 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 | 51.365 | 51.365 | 51.365 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 0.04 Output | 3.2391e-05 | 3.2391e-05 | 3.2391e-05 | 0.0 | 0.00 Modify | 0.061742 | 0.061742 | 0.061742 | 0.0 | 0.12 Other | | 0.005912 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272166 ave 272166 max 272166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272166 Ave neighs/atom = 136.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038986136972, Press = -1.05157866461006 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13443.986 -13443.986 -13529.076 -13529.076 329.30848 329.30848 31323.853 31323.853 1216.6063 1216.6063 75000 -13445.465 -13445.465 -13530.75 -13530.75 330.06165 330.06165 31327.604 31327.604 840.95135 840.95135 Loop time of 51.4217 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.284 hours/ns, 19.447 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 | 51.335 | 51.335 | 51.335 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019151 | 0.019151 | 0.019151 | 0.0 | 0.04 Output | 3.0968e-05 | 3.0968e-05 | 3.0968e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.12 Other | | 0.005927 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272172 ave 272172 max 272172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272172 Ave neighs/atom = 136.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000356702247, Press = -0.631429413452027 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13445.465 -13445.465 -13530.75 -13530.75 330.06165 330.06165 31327.604 31327.604 840.95135 840.95135 76000 -13449.514 -13449.514 -13534.176 -13534.176 327.65087 327.65087 31358.445 31358.445 -2200.3379 -2200.3379 Loop time of 51.3353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.260 hours/ns, 19.480 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.248 | 51.248 | 51.248 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019198 | 0.019198 | 0.019198 | 0.0 | 0.04 Output | 3.1269e-05 | 3.1269e-05 | 3.1269e-05 | 0.0 | 0.00 Modify | 0.061695 | 0.061695 | 0.061695 | 0.0 | 0.12 Other | | 0.005938 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272128 ave 272128 max 272128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272128 Ave neighs/atom = 136.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98087994667, Press = -0.641194433994719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13449.514 -13449.514 -13534.176 -13534.176 327.65087 327.65087 31358.445 31358.445 -2200.3379 -2200.3379 77000 -13443.574 -13443.574 -13530.564 -13530.564 336.65816 336.65816 31369.269 31369.269 -2684.835 -2684.835 Loop time of 51.2154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.687 ns/day, 14.227 hours/ns, 19.525 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 | 51.129 | 51.129 | 51.129 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019223 | 0.019223 | 0.019223 | 0.0 | 0.04 Output | 3.1129e-05 | 3.1129e-05 | 3.1129e-05 | 0.0 | 0.00 Modify | 0.061671 | 0.061671 | 0.061671 | 0.0 | 0.12 Other | | 0.005935 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 136.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945957414167, Press = -1.76402166992817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13443.574 -13443.574 -13530.564 -13530.564 336.65816 336.65816 31369.269 31369.269 -2684.835 -2684.835 78000 -13449.038 -13449.038 -13533.675 -13533.675 327.55262 327.55262 31316.362 31316.362 1240.3209 1240.3209 Loop time of 51.2717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.685 ns/day, 14.242 hours/ns, 19.504 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 | 51.185 | 51.185 | 51.185 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01919 | 0.01919 | 0.01919 | 0.0 | 0.04 Output | 3.0418e-05 | 3.0418e-05 | 3.0418e-05 | 0.0 | 0.00 Modify | 0.06177 | 0.06177 | 0.06177 | 0.0 | 0.12 Other | | 0.005935 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272140 ave 272140 max 272140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272140 Ave neighs/atom = 136.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9162964305, Press = -1.71438341152649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13449.038 -13449.038 -13533.675 -13533.675 327.55262 327.55262 31316.362 31316.362 1240.3209 1240.3209 79000 -13443.931 -13443.931 -13530.115 -13530.115 333.53949 333.53949 31306.219 31306.219 2806.3781 2806.3781 Loop time of 51.3766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.271 hours/ns, 19.464 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.29 | 51.29 | 51.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019205 | 0.019205 | 0.019205 | 0.0 | 0.04 Output | 2.3274e-05 | 2.3274e-05 | 2.3274e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.12 Other | | 0.005885 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272150 ave 272150 max 272150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272150 Ave neighs/atom = 136.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916445084538, Press = -0.918457363677271 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13443.931 -13443.931 -13530.115 -13530.115 333.53949 333.53949 31306.219 31306.219 2806.3781 2806.3781 80000 -13443.488 -13443.488 -13531.404 -13531.404 340.24215 340.24215 31328.371 31328.371 646.67951 646.67951 Loop time of 51.4974 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.305 hours/ns, 19.418 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 | 51.411 | 51.411 | 51.411 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019092 | 0.019092 | 0.019092 | 0.0 | 0.04 Output | 3.175e-05 | 3.175e-05 | 3.175e-05 | 0.0 | 0.00 Modify | 0.061668 | 0.061668 | 0.061668 | 0.0 | 0.12 Other | | 0.005918 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272162 ave 272162 max 272162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272162 Ave neighs/atom = 136.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908049194658, Press = -0.48970490578495 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13443.488 -13443.488 -13531.404 -13531.404 340.24215 340.24215 31328.371 31328.371 646.67951 646.67951 81000 -13446.004 -13446.004 -13532.173 -13532.173 333.48414 333.48414 31355.357 31355.357 -1712.6809 -1712.6809 Loop time of 51.3481 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.263 hours/ns, 19.475 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 | 51.261 | 51.261 | 51.261 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 0.04 Output | 3.5456e-05 | 3.5456e-05 | 3.5456e-05 | 0.0 | 0.00 Modify | 0.061706 | 0.061706 | 0.061706 | 0.0 | 0.12 Other | | 0.005939 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272164 ave 272164 max 272164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272164 Ave neighs/atom = 136.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943783825283, Press = -0.701946668791425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13446.004 -13446.004 -13532.173 -13532.173 333.48414 333.48414 31355.357 31355.357 -1712.6809 -1712.6809 82000 -13441.747 -13441.747 -13531.018 -13531.018 345.48868 345.48868 31374.474 31374.474 -3241.7365 -3241.7365 Loop time of 51.3879 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.274 hours/ns, 19.460 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 | 51.301 | 51.301 | 51.301 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019147 | 0.019147 | 0.019147 | 0.0 | 0.04 Output | 3.0598e-05 | 3.0598e-05 | 3.0598e-05 | 0.0 | 0.00 Modify | 0.061658 | 0.061658 | 0.061658 | 0.0 | 0.12 Other | | 0.005929 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272124 ave 272124 max 272124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272124 Ave neighs/atom = 136.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961438543698, Press = -1.58052710698701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13441.747 -13441.747 -13531.018 -13531.018 345.48868 345.48868 31374.474 31374.474 -3241.7365 -3241.7365 83000 -13445.118 -13445.118 -13531.035 -13531.035 332.5087 332.5087 31321.098 31321.098 1320.0003 1320.0003 Loop time of 51.4924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.303 hours/ns, 19.420 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 | 51.405 | 51.405 | 51.405 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 0.04 Output | 3.1429e-05 | 3.1429e-05 | 3.1429e-05 | 0.0 | 0.00 Modify | 0.061716 | 0.061716 | 0.061716 | 0.0 | 0.12 Other | | 0.005932 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272116 ave 272116 max 272116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272116 Ave neighs/atom = 136.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948391336088, Press = -1.87305055471968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13445.118 -13445.118 -13531.035 -13531.035 332.5087 332.5087 31321.098 31321.098 1320.0003 1320.0003 84000 -13446.518 -13446.518 -13531.79 -13531.79 330.01386 330.01386 31305.544 31305.544 2403.0056 2403.0056 Loop time of 51.2999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.684 ns/day, 14.250 hours/ns, 19.493 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 | 51.213 | 51.213 | 51.213 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 0.04 Output | 3.229e-05 | 3.229e-05 | 3.229e-05 | 0.0 | 0.00 Modify | 0.061725 | 0.061725 | 0.061725 | 0.0 | 0.12 Other | | 0.005915 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272160 ave 272160 max 272160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272160 Ave neighs/atom = 136.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940532072754, Press = -0.825939350393294 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13446.518 -13446.518 -13531.79 -13531.79 330.01386 330.01386 31305.544 31305.544 2403.0056 2403.0056 85000 -13443.363 -13443.363 -13532.152 -13532.152 343.62373 343.62373 31332.444 31332.444 95.123279 95.123279 Loop time of 51.3267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.257 hours/ns, 19.483 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 | 51.24 | 51.24 | 51.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019244 | 0.019244 | 0.019244 | 0.0 | 0.04 Output | 3.0788e-05 | 3.0788e-05 | 3.0788e-05 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.12 Other | | 0.005912 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272150 ave 272150 max 272150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272150 Ave neighs/atom = 136.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941209196914, Press = -0.437196265436022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13443.363 -13443.363 -13532.152 -13532.152 343.62373 343.62373 31332.444 31332.444 95.123279 95.123279 86000 -13448.4 -13448.4 -13532.29 -13532.29 324.65981 324.65981 31349.465 31349.465 -1371.6475 -1371.6475 Loop time of 51.3921 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.276 hours/ns, 19.458 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 | 51.305 | 51.305 | 51.305 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 0.04 Output | 2.3054e-05 | 2.3054e-05 | 2.3054e-05 | 0.0 | 0.00 Modify | 0.061698 | 0.061698 | 0.061698 | 0.0 | 0.12 Other | | 0.005944 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272160 ave 272160 max 272160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272160 Ave neighs/atom = 136.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938973135511, Press = -0.719960533013065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13448.4 -13448.4 -13532.29 -13532.29 324.65981 324.65981 31349.465 31349.465 -1371.6475 -1371.6475 87000 -13444.14 -13444.14 -13529.02 -13529.02 328.49485 328.49485 31360.775 31360.775 -1938.8633 -1938.8633 Loop time of 51.4637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.679 ns/day, 14.295 hours/ns, 19.431 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 | 51.377 | 51.377 | 51.377 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019159 | 0.019159 | 0.019159 | 0.0 | 0.04 Output | 3.3293e-05 | 3.3293e-05 | 3.3293e-05 | 0.0 | 0.00 Modify | 0.061717 | 0.061717 | 0.061717 | 0.0 | 0.12 Other | | 0.005943 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272140 ave 272140 max 272140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272140 Ave neighs/atom = 136.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917293754071, Press = -1.43942092543842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13444.14 -13444.14 -13529.02 -13529.02 328.49485 328.49485 31360.775 31360.775 -1938.8633 -1938.8633 88000 -13449.362 -13449.362 -13535.864 -13535.864 334.77037 334.77037 31303.857 31303.857 1982.7426 1982.7426 Loop time of 51.2592 on 1 procs for 1000 steps with 2000 atoms Performance: 1.686 ns/day, 14.239 hours/ns, 19.509 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 | 51.172 | 51.172 | 51.172 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 0.04 Output | 3.206e-05 | 3.206e-05 | 3.206e-05 | 0.0 | 0.00 Modify | 0.061758 | 0.061758 | 0.061758 | 0.0 | 0.12 Other | | 0.005933 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272168 ave 272168 max 272168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272168 Ave neighs/atom = 136.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893629587203, Press = -2.01600068740396 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13449.362 -13449.362 -13535.864 -13535.864 334.77037 334.77037 31303.857 31303.857 1982.7426 1982.7426 89000 -13444.048 -13444.048 -13532.148 -13532.148 340.9572 340.9572 31296.494 31296.494 3016.3146 3016.3146 Loop time of 51.355 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.265 hours/ns, 19.472 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 | 51.268 | 51.268 | 51.268 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 0.04 Output | 3.7461e-05 | 3.7461e-05 | 3.7461e-05 | 0.0 | 0.00 Modify | 0.061653 | 0.061653 | 0.061653 | 0.0 | 0.12 Other | | 0.005931 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272108 ave 272108 max 272108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272108 Ave neighs/atom = 136.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876976010351, Press = -0.579223477338551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13444.048 -13444.048 -13532.148 -13532.148 340.9572 340.9572 31296.494 31296.494 3016.3146 3016.3146 90000 -13441.443 -13441.443 -13529.343 -13529.343 340.18279 340.18279 31329.364 31329.364 877.15451 877.15451 Loop time of 51.3305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.258 hours/ns, 19.482 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 | 51.244 | 51.244 | 51.244 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 0.04 Output | 3.4896e-05 | 3.4896e-05 | 3.4896e-05 | 0.0 | 0.00 Modify | 0.061672 | 0.061672 | 0.061672 | 0.0 | 0.12 Other | | 0.005925 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272176 ave 272176 max 272176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272176 Ave neighs/atom = 136.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874047499294, Press = -0.267505399025948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13441.443 -13441.443 -13529.343 -13529.343 340.18279 340.18279 31329.364 31329.364 877.15451 877.15451 91000 -13446.56 -13446.56 -13532.043 -13532.043 330.82483 330.82483 31348.595 31348.595 -1220.8142 -1220.8142 Loop time of 51.5251 on 1 procs for 1000 steps with 2000 atoms Performance: 1.677 ns/day, 14.313 hours/ns, 19.408 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 | 51.438 | 51.438 | 51.438 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 0.04 Output | 3.192e-05 | 3.192e-05 | 3.192e-05 | 0.0 | 0.00 Modify | 0.061743 | 0.061743 | 0.061743 | 0.0 | 0.12 Other | | 0.005927 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272182 ave 272182 max 272182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272182 Ave neighs/atom = 136.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909908390685, Press = -0.583635413376831 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13446.56 -13446.56 -13532.043 -13532.043 330.82483 330.82483 31348.595 31348.595 -1220.8142 -1220.8142 92000 -13439.191 -13439.191 -13528.742 -13528.742 346.57338 346.57338 31359.71 31359.71 -1662.0127 -1662.0127 Loop time of 51.3551 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.265 hours/ns, 19.472 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 | 51.268 | 51.268 | 51.268 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019299 | 0.019299 | 0.019299 | 0.0 | 0.04 Output | 2.9225e-05 | 2.9225e-05 | 2.9225e-05 | 0.0 | 0.00 Modify | 0.061682 | 0.061682 | 0.061682 | 0.0 | 0.12 Other | | 0.005898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272114 ave 272114 max 272114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272114 Ave neighs/atom = 136.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933195042163, Press = -1.1098331882747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13439.191 -13439.191 -13528.742 -13528.742 346.57338 346.57338 31359.71 31359.71 -1662.0127 -1662.0127 93000 -13447.121 -13447.121 -13533.45 -13533.45 334.10328 334.10328 31303.989 31303.989 2216.413 2216.413 Loop time of 51.3775 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.272 hours/ns, 19.464 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.291 | 51.291 | 51.291 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019147 | 0.019147 | 0.019147 | 0.0 | 0.04 Output | 2.2442e-05 | 2.2442e-05 | 2.2442e-05 | 0.0 | 0.00 Modify | 0.061693 | 0.061693 | 0.061693 | 0.0 | 0.12 Other | | 0.005925 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272194 ave 272194 max 272194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272194 Ave neighs/atom = 136.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95224961658, Press = -1.60350791702852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13447.121 -13447.121 -13533.45 -13533.45 334.10328 334.10328 31303.989 31303.989 2216.413 2216.413 94000 -13448.456 -13448.456 -13534.249 -13534.249 332.02771 332.02771 31267.519 31267.519 5096.3822 5096.3822 Loop time of 51.3714 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.270 hours/ns, 19.466 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 | 51.285 | 51.285 | 51.285 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 0.04 Output | 3.2301e-05 | 3.2301e-05 | 3.2301e-05 | 0.0 | 0.00 Modify | 0.061659 | 0.061659 | 0.061659 | 0.0 | 0.12 Other | | 0.005948 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949024460337, Press = -0.445266235538578 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13448.456 -13448.456 -13534.249 -13534.249 332.02771 332.02771 31267.519 31267.519 5096.3822 5096.3822 95000 -13444.917 -13444.917 -13530.97 -13530.97 333.03472 333.03472 31333.987 31333.987 189.22092 189.22092 Loop time of 51.4157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.282 hours/ns, 19.449 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 | 51.329 | 51.329 | 51.329 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019206 | 0.019206 | 0.019206 | 0.0 | 0.04 Output | 3.4495e-05 | 3.4495e-05 | 3.4495e-05 | 0.0 | 0.00 Modify | 0.061718 | 0.061718 | 0.061718 | 0.0 | 0.12 Other | | 0.005924 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272204 ave 272204 max 272204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272204 Ave neighs/atom = 136.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914822487281, Press = 0.0617219862323538 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13444.917 -13444.917 -13530.97 -13530.97 333.03472 333.03472 31333.987 31333.987 189.22092 189.22092 96000 -13450.547 -13450.547 -13534.371 -13534.371 324.40832 324.40832 31359.201 31359.201 -2388.3161 -2388.3161 Loop time of 51.395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.276 hours/ns, 19.457 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 | 51.308 | 51.308 | 51.308 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 0.04 Output | 3.1279e-05 | 3.1279e-05 | 3.1279e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.12 Other | | 0.00593 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272140 ave 272140 max 272140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272140 Ave neighs/atom = 136.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897392831969, Press = -0.62715926640811 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13450.547 -13450.547 -13534.371 -13534.371 324.40832 324.40832 31359.201 31359.201 -2388.3161 -2388.3161 97000 -13446.036 -13446.036 -13532.432 -13532.432 334.36163 334.36163 31350.248 31350.248 -1394.7079 -1394.7079 Loop time of 51.3592 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.266 hours/ns, 19.471 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 | 51.272 | 51.272 | 51.272 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019153 | 0.019153 | 0.019153 | 0.0 | 0.04 Output | 3.226e-05 | 3.226e-05 | 3.226e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.12 Other | | 0.005941 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272130 ave 272130 max 272130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272130 Ave neighs/atom = 136.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891921457679, Press = -1.06926043003132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13446.036 -13446.036 -13532.432 -13532.432 334.36163 334.36163 31350.248 31350.248 -1394.7079 -1394.7079 98000 -13446.895 -13446.895 -13532.398 -13532.398 330.90501 330.90501 31316.97 31316.97 1339.6025 1339.6025 Loop time of 51.49 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.303 hours/ns, 19.421 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 | 51.403 | 51.403 | 51.403 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 0.04 Output | 3.3694e-05 | 3.3694e-05 | 3.3694e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.12 Other | | 0.005942 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272138 ave 272138 max 272138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272138 Ave neighs/atom = 136.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888807141241, Press = -0.967317875533303 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13446.895 -13446.895 -13532.398 -13532.398 330.90501 330.90501 31316.97 31316.97 1339.6025 1339.6025 99000 -13443.868 -13443.868 -13529.927 -13529.927 333.05626 333.05626 31298.423 31298.423 3258.8847 3258.8847 Loop time of 51.3077 on 1 procs for 1000 steps with 2000 atoms Performance: 1.684 ns/day, 14.252 hours/ns, 19.490 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.221 | 51.221 | 51.221 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 0.04 Output | 2.9886e-05 | 2.9886e-05 | 2.9886e-05 | 0.0 | 0.00 Modify | 0.061673 | 0.061673 | 0.061673 | 0.0 | 0.12 Other | | 0.00594 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880530956874, Press = -0.423957507707614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13443.868 -13443.868 -13529.927 -13529.927 333.05626 333.05626 31298.423 31298.423 3258.8847 3258.8847 100000 -13447.469 -13447.469 -13532.171 -13532.171 327.80537 327.80537 31328.568 31328.568 389.50011 389.50011 Loop time of 51.376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.271 hours/ns, 19.464 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.289 | 51.289 | 51.289 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019298 | 0.019298 | 0.019298 | 0.0 | 0.04 Output | 2.3254e-05 | 2.3254e-05 | 2.3254e-05 | 0.0 | 0.00 Modify | 0.061751 | 0.061751 | 0.061751 | 0.0 | 0.12 Other | | 0.005942 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272176 ave 272176 max 272176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272176 Ave neighs/atom = 136.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889713660913, Press = 0.169480223237416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13447.469 -13447.469 -13532.171 -13532.171 327.80537 327.80537 31328.568 31328.568 389.50011 389.50011 101000 -13445.816 -13445.816 -13532.034 -13532.034 333.67198 333.67198 31368.19 31368.19 -2907.2016 -2907.2016 Loop time of 51.3486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.264 hours/ns, 19.475 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 | 51.262 | 51.262 | 51.262 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019178 | 0.019178 | 0.019178 | 0.0 | 0.04 Output | 3.2552e-05 | 3.2552e-05 | 3.2552e-05 | 0.0 | 0.00 Modify | 0.061733 | 0.061733 | 0.061733 | 0.0 | 0.12 Other | | 0.005936 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272176 ave 272176 max 272176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272176 Ave neighs/atom = 136.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860808179, Press = -0.449160734612401 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13445.816 -13445.816 -13532.034 -13532.034 333.67198 333.67198 31368.19 31368.19 -2907.2016 -2907.2016 102000 -13445.808 -13445.808 -13531.968 -13531.968 333.45094 333.45094 31344.721 31344.721 -906.57222 -906.57222 Loop time of 51.3706 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.270 hours/ns, 19.466 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 | 51.284 | 51.284 | 51.284 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 0.04 Output | 3.2542e-05 | 3.2542e-05 | 3.2542e-05 | 0.0 | 0.00 Modify | 0.061706 | 0.061706 | 0.061706 | 0.0 | 0.12 Other | | 0.005936 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272118 ave 272118 max 272118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272118 Ave neighs/atom = 136.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867022806857, Press = -0.869944610909832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13445.808 -13445.808 -13531.968 -13531.968 333.45094 333.45094 31344.721 31344.721 -906.57222 -906.57222 103000 -13445.846 -13445.846 -13534.77 -13534.77 344.14659 344.14659 31331.716 31331.716 -171.13817 -171.13817 Loop time of 51.439 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.289 hours/ns, 19.441 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 | 51.352 | 51.352 | 51.352 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019163 | 0.019163 | 0.019163 | 0.0 | 0.04 Output | 3.0267e-05 | 3.0267e-05 | 3.0267e-05 | 0.0 | 0.00 Modify | 0.061715 | 0.061715 | 0.061715 | 0.0 | 0.12 Other | | 0.005927 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272148 ave 272148 max 272148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272148 Ave neighs/atom = 136.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883636718386, Press = -0.85615537906729 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13445.846 -13445.846 -13534.77 -13534.77 344.14659 344.14659 31331.716 31331.716 -171.13817 -171.13817 104000 -13447.8 -13447.8 -13533.1 -13533.1 330.11849 330.11849 31317.925 31317.925 1191.105 1191.105 Loop time of 51.3961 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.277 hours/ns, 19.457 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 | 51.309 | 51.309 | 51.309 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019118 | 0.019118 | 0.019118 | 0.0 | 0.04 Output | 3.4896e-05 | 3.4896e-05 | 3.4896e-05 | 0.0 | 0.00 Modify | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.12 Other | | 0.005931 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272108 ave 272108 max 272108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272108 Ave neighs/atom = 136.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905649422988, Press = -0.604951264488306 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13447.8 -13447.8 -13533.1 -13533.1 330.11849 330.11849 31317.925 31317.925 1191.105 1191.105 105000 -13440.567 -13440.567 -13530.182 -13530.182 346.81825 346.81825 31333.085 31333.085 338.50769 338.50769 Loop time of 51.3306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.683 ns/day, 14.258 hours/ns, 19.482 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 | 51.244 | 51.244 | 51.244 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 0.04 Output | 3.0397e-05 | 3.0397e-05 | 3.0397e-05 | 0.0 | 0.00 Modify | 0.061747 | 0.061747 | 0.061747 | 0.0 | 0.12 Other | | 0.005948 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272112 ave 272112 max 272112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272112 Ave neighs/atom = 136.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923111033512, Press = -0.0812154292609596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13440.567 -13440.567 -13530.182 -13530.182 346.81825 346.81825 31333.085 31333.085 338.50769 338.50769 106000 -13446.092 -13446.092 -13533.663 -13533.663 338.90874 338.90874 31379.148 31379.148 -3926.6674 -3926.6674 Loop time of 51.4332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.287 hours/ns, 19.443 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 | 51.346 | 51.346 | 51.346 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019155 | 0.019155 | 0.019155 | 0.0 | 0.04 Output | 3.0037e-05 | 3.0037e-05 | 3.0037e-05 | 0.0 | 0.00 Modify | 0.061701 | 0.061701 | 0.061701 | 0.0 | 0.12 Other | | 0.005937 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272168 ave 272168 max 272168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272168 Ave neighs/atom = 136.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94630594352, Press = -0.427827658822905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13446.092 -13446.092 -13533.663 -13533.663 338.90874 338.90874 31379.148 31379.148 -3926.6674 -3926.6674 107000 -13438.85 -13438.85 -13526.981 -13526.981 341.07651 341.07651 31366.553 31366.553 -1828.8729 -1828.8729 Loop time of 51.4341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.287 hours/ns, 19.442 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 | 51.347 | 51.347 | 51.347 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 0.04 Output | 2.2893e-05 | 2.2893e-05 | 2.2893e-05 | 0.0 | 0.00 Modify | 0.061589 | 0.061589 | 0.061589 | 0.0 | 0.12 Other | | 0.005917 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97355682201, Press = -1.05080834102773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13438.85 -13438.85 -13526.981 -13526.981 341.07651 341.07651 31366.553 31366.553 -1828.8729 -1828.8729 108000 -13445.916 -13445.916 -13531.384 -13531.384 330.7696 330.7696 31323.552 31323.552 879.16128 879.16128 Loop time of 51.4938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.304 hours/ns, 19.420 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 | 51.407 | 51.407 | 51.407 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 0.04 Output | 3.1118e-05 | 3.1118e-05 | 3.1118e-05 | 0.0 | 0.00 Modify | 0.061699 | 0.061699 | 0.061699 | 0.0 | 0.12 Other | | 0.005951 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272140 ave 272140 max 272140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272140 Ave neighs/atom = 136.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995568165647, Press = -0.895532987741963 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13445.916 -13445.916 -13531.384 -13531.384 330.7696 330.7696 31323.552 31323.552 879.16128 879.16128 109000 -13445.043 -13445.043 -13531.117 -13531.117 333.11754 333.11754 31322.167 31322.167 951.4818 951.4818 Loop time of 51.3182 on 1 procs for 1000 steps with 2000 atoms Performance: 1.684 ns/day, 14.255 hours/ns, 19.486 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 | 51.232 | 51.232 | 51.232 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019131 | 0.019131 | 0.019131 | 0.0 | 0.04 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 Modify | 0.061653 | 0.061653 | 0.061653 | 0.0 | 0.12 Other | | 0.005917 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272188 ave 272188 max 272188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272188 Ave neighs/atom = 136.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000258376188, Press = -0.476705807758808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13445.043 -13445.043 -13531.117 -13531.117 333.11754 333.11754 31322.167 31322.167 951.4818 951.4818 110000 -13449.853 -13449.853 -13532.571 -13532.571 320.129 320.129 31333.291 31333.291 -268.92657 -268.92657 Loop time of 51.3691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.269 hours/ns, 19.467 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 | 51.282 | 51.282 | 51.282 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019163 | 0.019163 | 0.019163 | 0.0 | 0.04 Output | 3.206e-05 | 3.206e-05 | 3.206e-05 | 0.0 | 0.00 Modify | 0.061715 | 0.061715 | 0.061715 | 0.0 | 0.12 Other | | 0.005949 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272216 ave 272216 max 272216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272216 Ave neighs/atom = 136.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.988310840804, Press = -0.50044430432038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13449.853 -13449.853 -13532.571 -13532.571 320.129 320.129 31333.291 31333.291 -268.92657 -268.92657 111000 -13444.743 -13444.743 -13530.183 -13530.183 330.6595 330.6595 31350.414 31350.414 -1201.0571 -1201.0571 Loop time of 51.4278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.286 hours/ns, 19.445 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 | 51.341 | 51.341 | 51.341 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 0.04 Output | 2.9906e-05 | 2.9906e-05 | 2.9906e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.12 Other | | 0.005902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272184 ave 272184 max 272184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272184 Ave neighs/atom = 136.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959128760609, Press = -0.743674326262058 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13444.743 -13444.743 -13530.183 -13530.183 330.6595 330.6595 31350.414 31350.414 -1201.0571 -1201.0571 112000 -13442.798 -13442.798 -13529.74 -13529.74 336.4749 336.4749 31342.693 31342.693 -265.57704 -265.57704 Loop time of 51.4032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.279 hours/ns, 19.454 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 | 51.316 | 51.316 | 51.316 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 0.04 Output | 3.0457e-05 | 3.0457e-05 | 3.0457e-05 | 0.0 | 0.00 Modify | 0.061721 | 0.061721 | 0.061721 | 0.0 | 0.12 Other | | 0.005919 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272180 ave 272180 max 272180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272180 Ave neighs/atom = 136.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947422959619, Press = -1.21366222357817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13442.798 -13442.798 -13529.74 -13529.74 336.4749 336.4749 31342.693 31342.693 -265.57704 -265.57704 113000 -13445.814 -13445.814 -13532.495 -13532.495 335.46741 335.46741 31287.547 31287.547 3808.7228 3808.7228 Loop time of 51.4734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.679 ns/day, 14.298 hours/ns, 19.428 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 | 51.387 | 51.387 | 51.387 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 0.04 Output | 2.9676e-05 | 2.9676e-05 | 2.9676e-05 | 0.0 | 0.00 Modify | 0.061683 | 0.061683 | 0.061683 | 0.0 | 0.12 Other | | 0.005917 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272174 ave 272174 max 272174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272174 Ave neighs/atom = 136.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947246058095, Press = -0.816822300746756 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13445.814 -13445.814 -13532.495 -13532.495 335.46741 335.46741 31287.547 31287.547 3808.7228 3808.7228 114000 -13445.365 -13445.365 -13532.251 -13532.251 336.25752 336.25752 31312.286 31312.286 1854.9078 1854.9078 Loop time of 51.5164 on 1 procs for 1000 steps with 2000 atoms Performance: 1.677 ns/day, 14.310 hours/ns, 19.411 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 | 51.43 | 51.43 | 51.43 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01919 | 0.01919 | 0.01919 | 0.0 | 0.04 Output | 2.3354e-05 | 2.3354e-05 | 2.3354e-05 | 0.0 | 0.00 Modify | 0.06169 | 0.06169 | 0.06169 | 0.0 | 0.12 Other | | 0.005913 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272218 ave 272218 max 272218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272218 Ave neighs/atom = 136.109 Neighbor list builds = 0 Dangerous builds = 0 31335.0133733803 LAMMPS calculation completed