LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.146559 3.146559 3.146559 Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31153.5559995522 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_831380044253_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13554.588 -13554.588 -13620 -13620 253.15 253.15 31153.556 31153.556 2242.6694 2242.6694 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9941 -2232.9941 Loop time of 128.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.735 hours/ns, 7.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.06 | 128.06 | 128.06 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 0.08 Output | 0.00026615 | 0.00026615 | 0.00026615 | 0.0 | 0.00 Modify | 0.41472 | 0.41472 | 0.41472 | 0.0 | 0.32 Other | | 0.0654 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9941 -2232.9941 2000 -13486.418 -13486.418 -13552.492 -13552.492 255.71259 255.71259 31262.84 31262.84 2714.9455 2714.9455 Loop time of 130.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.203 hours/ns, 7.673 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.75 | 129.75 | 129.75 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 0.08 Output | 0.00020733 | 0.00020733 | 0.00020733 | 0.0 | 0.00 Modify | 0.40667 | 0.40667 | 0.40667 | 0.0 | 0.31 Other | | 0.06534 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13486.418 -13486.418 -13552.492 -13552.492 255.71259 255.71259 31262.84 31262.84 2714.9455 2714.9455 3000 -13489.388 -13489.388 -13552.929 -13552.929 245.91158 245.91158 31300.257 31300.257 -841.92179 -841.92179 Loop time of 132.109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.697 hours/ns, 7.570 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.52 | 131.52 | 131.52 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.08 Output | 0.00028426 | 0.00028426 | 0.00028426 | 0.0 | 0.00 Modify | 0.41285 | 0.41285 | 0.41285 | 0.0 | 0.31 Other | | 0.06559 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13489.388 -13489.388 -13552.929 -13552.929 245.91158 245.91158 31300.257 31300.257 -841.92179 -841.92179 4000 -13486.127 -13486.127 -13549.652 -13549.652 245.84743 245.84743 31286.817 31286.817 563.07761 563.07761 Loop time of 134.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.329 hours/ns, 7.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.79 | 133.79 | 133.79 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 0.08 Output | 0.00020791 | 0.00020791 | 0.00020791 | 0.0 | 0.00 Modify | 0.42374 | 0.42374 | 0.42374 | 0.0 | 0.32 Other | | 0.06564 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13486.127 -13486.127 -13549.652 -13549.652 245.84743 245.84743 31286.817 31286.817 563.07761 563.07761 5000 -13489.733 -13489.733 -13553.293 -13553.293 245.9818 245.9818 31281.489 31281.489 538.43241 538.43241 Loop time of 132.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.732 hours/ns, 7.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.64 | 131.64 | 131.64 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.08 Output | 0.0001675 | 0.0001675 | 0.0001675 | 0.0 | 0.00 Modify | 0.42031 | 0.42031 | 0.42031 | 0.0 | 0.32 Other | | 0.06606 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.234029123818, Press = 23.8564245385635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13489.733 -13489.733 -13553.293 -13553.293 245.9818 245.9818 31281.489 31281.489 538.43241 538.43241 6000 -13486.24 -13486.24 -13553.454 -13553.454 260.12486 260.12486 31322.046 31322.046 -2662.1459 -2662.1459 Loop time of 124.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.691 ns/day, 34.710 hours/ns, 8.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.38 | 124.38 | 124.38 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.08 Output | 0.0001663 | 0.0001663 | 0.0001663 | 0.0 | 0.00 Modify | 0.40872 | 0.40872 | 0.40872 | 0.0 | 0.33 Other | | 0.06278 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.726259559086, Press = -89.1945904977563 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13486.24 -13486.24 -13553.454 -13553.454 260.12486 260.12486 31322.046 31322.046 -2662.1459 -2662.1459 7000 -13492.806 -13492.806 -13555.355 -13555.355 242.07303 242.07303 31248.651 31248.651 3088.883 3088.883 Loop time of 130.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.160 hours/ns, 7.682 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.58 | 129.58 | 129.58 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.08 Output | 0.00019904 | 0.00019904 | 0.00019904 | 0.0 | 0.00 Modify | 0.42802 | 0.42802 | 0.42802 | 0.0 | 0.33 Other | | 0.06451 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.052500587348, Press = -7.72770652737012 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13492.806 -13492.806 -13555.355 -13555.355 242.07303 242.07303 31248.651 31248.651 3088.883 3088.883 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.7964 -1153.7964 Loop time of 134.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.641 ns/day, 37.426 hours/ns, 7.422 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 | 134.11 | 134.11 | 134.11 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.08 Output | 0.00017098 | 0.00017098 | 0.00017098 | 0.0 | 0.00 Modify | 0.45014 | 0.45014 | 0.45014 | 0.0 | 0.33 Other | | 0.06581 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.949106045615, Press = -11.0660347470186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.7964 -1153.7964 9000 -13491.567 -13491.567 -13556.229 -13556.229 250.2476 250.2476 31277.4 31277.4 699.81983 699.81983 Loop time of 130.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.129 hours/ns, 7.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.46 | 129.46 | 129.46 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.08 Output | 0.00019926 | 0.00019926 | 0.00019926 | 0.0 | 0.00 Modify | 0.43042 | 0.43042 | 0.43042 | 0.0 | 0.33 Other | | 0.06467 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.875456082433, Press = -11.8916585348371 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13491.567 -13491.567 -13556.229 -13556.229 250.2476 250.2476 31277.4 31277.4 699.81983 699.81983 10000 -13487.41 -13487.41 -13552.646 -13552.646 252.4728 252.4728 31301.13 31301.13 -795.21294 -795.21294 Loop time of 121.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.713 ns/day, 33.655 hours/ns, 8.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.61 | 120.61 | 120.61 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10109 | 0.10109 | 0.10109 | 0.0 | 0.08 Output | 0.00022943 | 0.00022943 | 0.00022943 | 0.0 | 0.00 Modify | 0.38949 | 0.38949 | 0.38949 | 0.0 | 0.32 Other | | 0.06038 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.760589607474, Press = -4.82578044629024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13487.41 -13487.41 -13552.646 -13552.646 252.4728 252.4728 31301.13 31301.13 -795.21294 -795.21294 11000 -13488.363 -13488.363 -13552.669 -13552.669 248.87374 248.87374 31287.469 31287.469 191.05362 191.05362 Loop time of 123.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.698 ns/day, 34.406 hours/ns, 8.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.3 | 123.3 | 123.3 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 0.08 Output | 0.00017079 | 0.00017079 | 0.00017079 | 0.0 | 0.00 Modify | 0.39918 | 0.39918 | 0.39918 | 0.0 | 0.32 Other | | 0.06271 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.938569891937, Press = -14.7416086874612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13488.363 -13488.363 -13552.669 -13552.669 248.87374 248.87374 31287.469 31287.469 191.05362 191.05362 12000 -13486.362 -13486.362 -13553.73 -13553.73 260.72167 260.72167 31265.747 31265.747 1928.92 1928.92 Loop time of 130.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.330 hours/ns, 7.646 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.18 | 130.18 | 130.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.08 Output | 0.00025652 | 0.00025652 | 0.00025652 | 0.0 | 0.00 Modify | 0.43552 | 0.43552 | 0.43552 | 0.0 | 0.33 Other | | 0.06572 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.359836424642, Press = 4.18867405619814 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13486.362 -13486.362 -13553.73 -13553.73 260.72167 260.72167 31265.747 31265.747 1928.92 1928.92 13000 -13489.496 -13489.496 -13554.051 -13554.051 249.83622 249.83622 31301.974 31301.974 -1235.3007 -1235.3007 Loop time of 134.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.326 hours/ns, 7.442 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 | 133.74 | 133.74 | 133.74 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10864 | 0.10864 | 0.10864 | 0.0 | 0.08 Output | 0.00023248 | 0.00023248 | 0.00023248 | 0.0 | 0.00 Modify | 0.45221 | 0.45221 | 0.45221 | 0.0 | 0.34 Other | | 0.06744 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.546696972213, Press = -8.14384937624622 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13489.496 -13489.496 -13554.051 -13554.051 249.83622 249.83622 31301.974 31301.974 -1235.3007 -1235.3007 14000 -13488.331 -13488.331 -13555.587 -13555.587 260.28575 260.28575 31277.543 31277.543 796.21778 796.21778 Loop time of 131.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.625 hours/ns, 7.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.24 | 131.24 | 131.24 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 0.08 Output | 0.00023571 | 0.00023571 | 0.00023571 | 0.0 | 0.00 Modify | 0.43509 | 0.43509 | 0.43509 | 0.0 | 0.33 Other | | 0.06472 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.653014990779, Press = -5.21461546775541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13488.331 -13488.331 -13555.587 -13555.587 260.28575 260.28575 31277.543 31277.543 796.21778 796.21778 15000 -13486.51 -13486.51 -13552.064 -13552.064 253.70041 253.70041 31297.926 31297.926 -578.27463 -578.27463 Loop time of 134.625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.396 hours/ns, 7.428 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 | 134 | 134 | 134 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.08 Output | 0.00025194 | 0.00025194 | 0.00025194 | 0.0 | 0.00 Modify | 0.45268 | 0.45268 | 0.45268 | 0.0 | 0.34 Other | | 0.06701 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.713429745363, Press = -3.72930376998668 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13486.51 -13486.51 -13552.064 -13552.064 253.70041 253.70041 31297.926 31297.926 -578.27463 -578.27463 16000 -13487.241 -13487.241 -13554.159 -13554.159 258.97931 258.97931 31290.121 31290.121 -48.738575 -48.738575 Loop time of 134.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.338 hours/ns, 7.440 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 | 133.79 | 133.79 | 133.79 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1087 | 0.1087 | 0.1087 | 0.0 | 0.08 Output | 0.00016764 | 0.00016764 | 0.00016764 | 0.0 | 0.00 Modify | 0.44907 | 0.44907 | 0.44907 | 0.0 | 0.33 Other | | 0.06723 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.810877329582, Press = -5.29308079577186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13487.241 -13487.241 -13554.159 -13554.159 258.97931 258.97931 31290.121 31290.121 -48.738575 -48.738575 17000 -13489.357 -13489.357 -13555.163 -13555.163 254.67373 254.67373 31290.519 31290.519 -338.84892 -338.84892 Loop time of 127.072 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.298 hours/ns, 7.870 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.49 | 126.49 | 126.49 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10406 | 0.10406 | 0.10406 | 0.0 | 0.08 Output | 0.00016691 | 0.00016691 | 0.00016691 | 0.0 | 0.00 Modify | 0.4153 | 0.4153 | 0.4153 | 0.0 | 0.33 Other | | 0.06374 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.013176668714, Press = -1.73699968595718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13489.357 -13489.357 -13555.163 -13555.163 254.67373 254.67373 31290.519 31290.519 -338.84892 -338.84892 18000 -13485.178 -13485.178 -13551.685 -13551.685 257.38966 257.38966 31303.047 31303.047 -1016.186 -1016.186 Loop time of 115.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.018 hours/ns, 8.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.75 | 114.75 | 114.75 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095265 | 0.095265 | 0.095265 | 0.0 | 0.08 Output | 0.00017145 | 0.00017145 | 0.00017145 | 0.0 | 0.00 Modify | 0.36125 | 0.36125 | 0.36125 | 0.0 | 0.31 Other | | 0.0591 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.109135925121, Press = -6.63794765820485 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13485.178 -13485.178 -13551.685 -13551.685 257.38966 257.38966 31303.047 31303.047 -1016.186 -1016.186 19000 -13489.269 -13489.269 -13553.271 -13553.271 247.69544 247.69544 31259.757 31259.757 2523.1549 2523.1549 Loop time of 116.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.741 ns/day, 32.374 hours/ns, 8.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.02 | 116.02 | 116.02 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097992 | 0.097992 | 0.097992 | 0.0 | 0.08 Output | 0.00021404 | 0.00021404 | 0.00021404 | 0.0 | 0.00 Modify | 0.36675 | 0.36675 | 0.36675 | 0.0 | 0.31 Other | | 0.05919 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.122564316819, Press = -0.954116986070768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13489.269 -13489.269 -13553.271 -13553.271 247.69544 247.69544 31259.757 31259.757 2523.1549 2523.1549 20000 -13486.446 -13486.446 -13551.908 -13551.908 253.34263 253.34263 31324.389 31324.389 -2631.8849 -2631.8849 Loop time of 130.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.319 hours/ns, 7.648 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.14 | 130.14 | 130.14 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10771 | 0.10771 | 0.10771 | 0.0 | 0.08 Output | 0.00017039 | 0.00017039 | 0.00017039 | 0.0 | 0.00 Modify | 0.43651 | 0.43651 | 0.43651 | 0.0 | 0.33 Other | | 0.06459 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216437807834, Press = -4.21427664068804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13486.446 -13486.446 -13551.908 -13551.908 253.34263 253.34263 31324.389 31324.389 -2631.8849 -2631.8849 21000 -13488.236 -13488.236 -13552.831 -13552.831 249.99003 249.99003 31243.403 31243.403 3846.612 3846.612 Loop time of 134.252 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.292 hours/ns, 7.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.62 | 133.62 | 133.62 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.08 Output | 0.00020205 | 0.00020205 | 0.00020205 | 0.0 | 0.00 Modify | 0.45349 | 0.45349 | 0.45349 | 0.0 | 0.34 Other | | 0.06654 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155571348388, Press = -3.02731807604981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13488.236 -13488.236 -13552.831 -13552.831 249.99003 249.99003 31243.403 31243.403 3846.612 3846.612 22000 -13486.435 -13486.435 -13553.474 -13553.474 259.44502 259.44502 31315.394 31315.394 -2056.499 -2056.499 Loop time of 133.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.014 hours/ns, 7.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.63 | 132.63 | 132.63 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.08 Output | 0.00016684 | 0.00016684 | 0.00016684 | 0.0 | 0.00 Modify | 0.44543 | 0.44543 | 0.44543 | 0.0 | 0.33 Other | | 0.06683 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.055041963508, Press = -0.872900227640329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13486.435 -13486.435 -13553.474 -13553.474 259.44502 259.44502 31315.394 31315.394 -2056.499 -2056.499 23000 -13489.143 -13489.143 -13554.833 -13554.833 254.22943 254.22943 31286.942 31286.942 22.444447 22.444447 Loop time of 124.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.694 ns/day, 34.604 hours/ns, 8.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124 | 124 | 124 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.08 Output | 0.00016919 | 0.00016919 | 0.00016919 | 0.0 | 0.00 Modify | 0.40799 | 0.40799 | 0.40799 | 0.0 | 0.33 Other | | 0.06312 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.057112904495, Press = -3.9701568477028 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13489.143 -13489.143 -13554.833 -13554.833 254.22943 254.22943 31286.942 31286.942 22.444447 22.444447 24000 -13486.679 -13486.679 -13551.014 -13551.014 248.98282 248.98282 31291.221 31291.221 95.385999 95.385999 Loop time of 114.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.861 hours/ns, 8.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.19 | 114.19 | 114.19 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094585 | 0.094585 | 0.094585 | 0.0 | 0.08 Output | 0.00016837 |00016741 | 0.00016741 | 0.0 | 0.00 Modify | 0.35622 | 0.35622 | 0.35622 | 0.0 | 0.31 Other | | 0.05896 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.292888593957, Press = 1.55483565092887 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13478.248 -13478.248 -13548.925 -13548.925 273.52717 273.52717 31274.643 31274.643 2146.4412 2146.4412 25000 -13474.105 -13474.105 -13547.383 -13547.383 283.59046 283.59046 31307.024 31307.024 -270.5986 -270.5986 Loop time of 128.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.786 hours/ns, 7.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.24 | 128.24 | 128.24 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 0.08 Output | 0.00027572 | 0.00027572 | 0.00027572 | 0.0 | 0.00 Modify | 0.4226 | 0.4226 | 0.4226 | 0.0 | 0.33 Other | | 0.06391 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.436331695566, Press = -0.217585312472352 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13474.105 -13474.105 -13547.383 -13547.383 283.59046 283.59046 31307.024 31307.024 -270.5986 -270.5986 26000 -13476.321 -13476.321 -13546.493 -13546.493 271.57095 271.57095 31310.177 31310.177 -677.30675 -677.30675 Loop time of 129.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.885 hours/ns, 7.741 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.59 | 128.59 | 128.59 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10521 | 0.10521 | 0.10521 | 0.0 | 0.08 Output | 0.00016629 | 0.00016629 | 0.00016629 | 0.0 | 0.00 Modify | 0.42487 | 0.42487 | 0.42487 | 0.0 | 0.33 Other | | 0.0633 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.466179669238, Press = -1.22217579406225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13476.321 -13476.321 -13546.493 -13546.493 271.57095 271.57095 31310.177 31310.177 -677.30675 -677.30675 27000 -13477.283 -13477.283 -13548.227 -13548.227 274.55965 274.55965 31307.013 31307.013 -591.34945 -591.34945 Loop time of 120.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.715 ns/day, 33.577 hours/ns, 8.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.33 | 120.33 | 120.33 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097748 | 0.097748 | 0.097748 | 0.0 | 0.08 Output | 0.00016972 | 0.00016972 | 0.00016972 | 0.0 | 0.00 Modify | 0.386 | 0.386 | 0.386 | 0.0 | 0.32 Other | | 0.0616 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.568990789736, Press = -1.85599395030858 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13477.283 -13477.283 -13548.227 -13548.227 274.55965 274.55965 31307.013 31307.013 -591.34945 -591.34945 28000 -13474.486 -13474.486 -13546.509 -13546.509 278.73569 278.73569 31306.262 31306.262 -204.7251 -204.7251 Loop time of 134.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.640 ns/day, 37.489 hours/ns, 7.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.33 | 134.33 | 134.33 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.08 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.45115 | 0.45115 | 0.45115 | 0.0 | 0.33 Other | | 0.06671 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.584728098325, Press = -1.79310017985656 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13474.486 -13474.486 -13546.509 -13546.509 278.73569 278.73569 31306.262 31306.262 -204.7251 -204.7251 29000 -13478.597 -13478.597 -13548.362 -13548.362 269.99894 269.99894 31297.019 31297.019 175.39708 175.39708 Loop time of 134.081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.245 hours/ns, 7.458 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.46 | 133.46 | 133.46 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.08 Output | 0.00017386 | 0.00017386 | 0.00017386 | 0.0 | 0.00 Modify | 0.44728 | 0.44728 | 0.44728 | 0.0 | 0.33 Other | | 0.06434 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.649661280162, Press = -1.74686399528315 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13478.597 -13478.597 -13548.362 -13548.362 269.99894 269.99894 31297.019 31297.019 175.39708 175.39708 30000 -13476.016 -13476.016 -13545.829 -13545.829 270.18253 270.18253 31298.293 31298.293 503.20366 503.20366 Loop time of 125.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.690 ns/day, 34.757 hours/ns, 7.992 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.55 | 124.55 | 124.55 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 0.08 Output | 0.00017091 | 0.00017091 | 0.00017091 | 0.0 | 0.00 Modify | 0.4097 | 0.4097 | 0.4097 | 0.0 | 0.33 Other | | 0.06216 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.771969382034, Press = -1.55429626060031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13476.016 -13476.016 -13545.829 -13545.829 270.18253 270.18253 31298.293 31298.293 503.20366 503.20366 31000 -13476.204 -13476.204 -13546.591 -13546.591 272.40667 272.40667 31304.402 31304.402 -153.59283 -153.59283 Loop time of 132.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.819 hours/ns, 7.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.93 | 131.93 | 131.93 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.08 Output | 0.0001685 | 0.0001685 | 0.0001685 | 0.0 | 0.00 Modify | 0.44241 | 0.44241 | 0.44241 | 0.0 | 0.33 Other | | 0.06585 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785845392772, Press = -1.16076037070551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13476.204 -13476.204 -13546.591 -13546.591 272.40667 272.40667 31304.402 31304.402 -153.59283 -153.59283 32000 -13478.856 -13478.856 -13548.394 -13548.394 269.12015 269.12015 31311.76 31311.76 -1044.9751 -1044.9751 Loop time of 134.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.309 hours/ns, 7.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.69 | 133.69 | 133.69 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.08 Output | 0.0001676 | 0.0001676 | 0.0001676 | 0.0 | 0.00 Modify | 0.45219 | 0.45219 | 0.45219 | 0.0 | 0.34 Other | | 0.06612 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.847381479025, Press = -1.03921097194676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13478.856 -13478.856 -13548.394 -13548.394 269.12015 269.12015 31311.76 31311.76 -1044.9751 -1044.9751 33000 -13475.558 -13475.558 -13544.88 -13544.88 268.28079 268.28079 31323.631 31323.631 -1670.1237 -1670.1237 Loop time of 131.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.412 hours/ns, 7.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.48 | 130.48 | 130.48 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10573 | 0.10573 | 0.10573 | 0.0 | 0.08 Output | 0.00020114 | 0.00020114 | 0.00020114 | 0.0 | 0.00 Modify | 0.43512 | 0.43512 | 0.43512 | 0.0 | 0.33 Other | | 0.06474 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806672678123, Press = -0.976661183988871 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13475.558 -13475.558 -13544.88 -13544.88 268.28079 268.28079 31323.631 31323.631 -1670.1237 -1670.1237 34000 -13479.111 -13479.111 -13547.017 -13547.017 262.8014 262.8014 31333.587 31333.587 -2859.2129 -2859.2129 Loop time of 134.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.239 hours/ns, 7.459 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.44 | 133.44 | 133.44 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10779 | 0.10779 | 0.10779 | 0.0 | 0.08 Output | 0.00016976 | 0.00016976 | 0.00016976 | 0.0 | 0.00 Modify | 0.44663 | 0.44663 | 0.44663 | 0.0 | 0.33 Other | | 0.06656 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819367072006, Press = -1.38844435330754 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13479.111 -13479.111 -13547.017 -13547.017 262.8014 262.8014 31333.587 31333.587 -2859.2129 -2859.2129 35000 -13479.98 -13479.98 -13547.116 -13547.116 259.82553 259.82553 31332.863 31332.863 -2680.2062 -2680.2062 Loop time of 130.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.325 hours/ns, 7.647 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.17 | 130.17 | 130.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 0.08 Output | 0.00016795 | 0.00016795 | 0.00016795 | 0.0 | 0.00 Modify | 0.43363 | 0.43363 | 0.43363 | 0.0 | 0.33 Other | | 0.06501 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819577554659, Press = -2.18291379134759 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13479.98 -13479.98 -13547.116 -13547.116 259.82553 259.82553 31332.863 31332.863 -2680.2062 -2680.2062 36000 -13475.518 -13475.518 -13548.188 -13548.188 281.24189 281.24189 31327.36 31327.36 -2138.0847 -2138.0847 Loop time of 115.906 on 1 procs for 1000 steps with 2000 atoms Performance: 0.745 ns/day, 32.196 hours/ns, 8.628 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.39 | 115.39 | 115.39 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099458 | 0.099458 | 0.099458 | 0.0 | 0.09 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.36354 | 0.36354 | 0.36354 | 0.0 | 0.31 Other | | 0.05668 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805763407219, Press = -2.87711605303943 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13475.518 -13475.518 -13548.188 -13548.188 281.24189 281.24189 31327.36 31327.36 -2138.0847 -2138.0847 37000 -13477.3 -13477.3 -13548.835 -13548.835 276.84941 276.84941 31307.873 31307.873 -600.67066 -600.67066 Loop time of 121.085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.714 ns/day, 33.635 hours/ns, 8.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.54 | 120.54 | 120.54 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 0.08 Output | 0.00016848 | 0.00016848 | 0.00016848 | 0.0 | 0.00 Modify | 0.38672 | 0.38672 | 0.38672 | 0.0 | 0.32 Other | | 0.05999 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802065980113, Press = -3.50334694327526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13477.3 -13477.3 -13548.835 -13548.835 276.84941 276.84941 31307.873 31307.873 -600.67066 -600.67066 38000 -13477.13 -13477.13 -13546.547 -13546.547 268.65285 268.65285 31290.222 31290.222 1170.4638 1170.4638 Loop time of 122.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.704 ns/day, 34.092 hours/ns, 8.148 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.17 | 122.17 | 122.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10298 | 0.10298 | 0.10298 | 0.0 | 0.08 Output | 0.00043101 | 0.00043101 | 0.00043101 | 0.0 | 0.00 Modify | 0.399 | 0.399 | 0.399 | 0.0 | 0.33 Other | | 0.06115 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892717122916, Press = -2.28816654607478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13477.13 -13477.13 -13546.547 -13546.547 268.65285 268.65285 31290.222 31290.222 1170.4638 1170.4638 39000 -13477.373 -13477.373 -13547.819 -13547.819 272.63323 272.63323 31291.134 31291.134 857.28338 857.28338 Loop time of 124.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.695 ns/day, 34.538 hours/ns, 8.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.76 | 123.76 | 123.76 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.08 Output | 0.00021814 | 0.00021814 | 0.00021814 | 0.0 | 0.00 Modify | 0.40673 | 0.40673 | 0.40673 | 0.0 | 0.33 Other | | 0.06254 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869797965843, Press = -1.56343285022924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13477.373 -13477.373 -13547.819 -13547.819 272.63323 272.63323 31291.134 31291.134 857.28338 857.28338 40000 -13478.594 -13478.594 -13548.772 -13548.772 271.59466 271.59466 31281.319 31281.319 1506.2963 1506.2963 Loop time of 133.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.127 hours/ns, 7.482 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.03 | 133.03 | 133.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.08 Output | 0.00019838 | 0.00019838 | 0.00019838 | 0.0 | 0.00 Modify | 0.45035 | 0.45035 | 0.45035 | 0.0 | 0.34 Other | | 0.06606 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869697604992, Press = -1.06150860984212 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13478.594 -13478.594 -13548.772 -13548.772 271.59466 271.59466 31281.319 31281.319 1506.2963 1506.2963 41000 -13479.386 -13479.386 -13547.265 -13547.265 262.69946 262.69946 31269.156 31269.156 2603.2263 2603.2263 Loop time of 133.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.137 hours/ns, 7.480 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 | 133.07 | 133.07 | 133.07 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.08 Output | 0.00023188 | 0.00023188 | 0.00023188 | 0.0 | 0.00 Modify | 0.44771 | 0.44771 | 0.44771 | 0.0 | 0.33 Other | | 0.06622 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878925576284, Press = -0.10454733512822 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13479.386 -13479.386 -13547.265 -13547.265 262.69946 262.69946 31269.156 31269.156 2603.2263 2603.2263 42000 -13477.177 -13477.177 -13547.622 -13547.622 272.6297 272.6297 31270.713 31270.713 2429.8792 2429.8792 Loop time of 122.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.704 ns/day, 34.092 hours/ns, 8.148 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.17 | 122.17 | 122.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10209 | 0.10209 | 0.10209 | 0.0 | 0.08 Output | 0.00020884 | 0.00020884 | 0.00020884 | 0.0 | 0.00 Modify | 0.39739 | 0.39739 | 0.39739 | 0.0 | 0.32 Other | | 0.06041 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84836805793, Press = 1.62299539016806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13477.177 -13477.177 -13547.622 -13547.622 272.6297 272.6297 31270.713 31270.713 2429.8792 2429.8792 43000 -13477.183 -13477.183 -13548.478 -13548.478 275.91755 275.91755 31298.377 31298.377 168.94424 168.94424 Loop time of 135.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.536 hours/ns, 7.400 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.5 | 134.5 | 134.5 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.08 Output | 0.00024102 | 0.00024102 | 0.00024102 | 0.0 | 0.00 Modify | 0.45433 | 0.45433 | 0.45433 | 0.0 | 0.34 Other | | 0.0654 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.849981954238, Press = 0.33009544313341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13477.183 -13477.183 -13548.478 -13548.478 275.91755 275.91755 31298.377 31298.377 168.94424 168.94424 44000 -13474.207 -13474.207 -13545.87 -13545.87 277.34538 277.34538 31316.64 31316.64 -903.9209 -903.9209 Loop time of 134.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.314 hours/ns, 7.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.7 | 133.7 | 133.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.08 Output | 0.00023043 | 0.00023043 | 0.00023043 | 0.0 | 0.00 Modify | 0.45437 | 0.45437 | 0.45437 | 0.0 | 0.34 Other | | 0.06483 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870425177887, Press = -0.0534142318961255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13474.207 -13474.207 -13545.87 -13545.87 277.34538 277.34538 31316.64 31316.64 -903.9209 -903.9209 45000 -13476.137 -13476.137 -13546.654 -13546.654 272.90906 272.90906 31326.194 31326.194 -1918.4538 -1918.4538 Loop time of 123.785 on 1 procs for 1000 steps with 2000 atoms Performance: 0.698 ns/day, 34.385 hours/ns, 8.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.22 | 123.22 | 123.22 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.08 Output | 0.0001709 | 0.0001709 | 0.0001709 | 0.0 | 0.00 Modify | 0.40237 | 0.40237 | 0.40237 | 0.0 | 0.33 Other | | 0.0626 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856371924881, Press = -0.504895180594692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13476.137 -13476.137 -13546.654 -13546.654 272.90906 272.90906 31326.194 31326.194 -1918.4538 -1918.4538 46000 -13480.458 -13480.458 -13550.866 -13550.866 272.48822 272.48822 31325.908 31325.908 -2545.381 -2545.381 Loop time of 134.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.261 hours/ns, 7.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.51 | 133.51 | 133.51 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.08 Output | 0.00021387 | 0.00021387 | 0.00021387 | 0.0 | 0.00 Modify | 0.44985 | 0.44985 | 0.44985 | 0.0 | 0.34 Other | | 0.06516 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.822779392938, Press = -0.895365504949704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13480.458 -13480.458 -13550.866 -13550.866 272.48822 272.48822 31325.908 31325.908 -2545.381 -2545.381 47000 -13476.491 -13476.491 -13547.634 -13547.634 275.3293 275.3293 31356.074 31356.074 -4431.4092 -4431.4092 Loop time of 134.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.309 hours/ns, 7.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.69 | 133.69 | 133.69 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.08 Output | 0.00016951 | 0.00016951 | 0.00016951 | 0.0 | 0.00 Modify | 0.44901 | 0.44901 | 0.44901 | 0.0 | 0.33 Other | | 0.0647 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823869848631, Press = -1.68364099062311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13476.491 -13476.491 -13547.634 -13547.634 275.3293 275.3293 31356.074 31356.074 -4431.4092 -4431.4092 48000 -13479.987 -13479.987 -13548.517 -13548.517 265.2182 265.2182 31336.856 31336.856 -2961.5206 -2961.5206 Loop time of 121.222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.713 ns/day, 33.673 hours/ns, 8.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.67 | 120.67 | 120.67 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099536 | 0.099536 | 0.099536 | 0.0 | 0.08 Output | 0.00016915 | 0.00016915 | 0.00016915 | 0.0 | 0.00 Modify | 0.39076 | 0.39076 | 0.39076 | 0.0 | 0.32 Other | | 0.06125 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.78099338059, Press = -2.01198653252671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13479.987 -13479.987 -13548.517 -13548.517 265.2182 265.2182 31336.856 31336.856 -2961.5206 -2961.5206 49000 -13475.473 -13475.473 -13544.959 -13544.959 268.91785 268.91785 31313.696 31313.696 -441.45457 -441.45457 Loop time of 117.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.735 ns/day, 32.645 hours/ns, 8.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.99 | 116.99 | 116.99 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096618 | 0.096618 | 0.096618 | 0.0 | 0.08 Output | 0.00024747 | 0.00024747 | 0.00024747 | 0.0 | 0.00 Modify | 0.37193 | 0.37193 | 0.37193 | 0.0 | 0.32 Other | | 0.05984 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769658978587, Press = -1.30248924953768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13475.473 -13475.473 -13544.959 -13544.959 268.91785 268.91785 31313.696 31313.696 -441.45457 -441.45457 50000 -13477.115 -13477.115 -13546.792 -13546.792 269.65763 269.65763 31309.229 31309.229 -384.13122 -384.13122 Loop time of 130.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.255 hours/ns, 7.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.91 | 129.91 | 129.91 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.08 Output | 0.00016993 | 0.00016993 | 0.00016993 | 0.0 | 0.00 Modify | 0.43243 | 0.43243 | 0.43243 | 0.0 | 0.33 Other | | 0.06564 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778689290022, Press = -1.40041667223858 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13477.115 -13477.115 -13546.792 -13546.792 269.65763 269.65763 31309.229 31309.229 -384.13122 -384.13122 51000 -13474.076 -13474.076 -13545.88 -13545.88 277.88783 277.88783 31306.353 31306.353 127.59282 127.59282 Loop time of 134.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.255 hours/ns, 7.456 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.5 | 133.5 | 133.5 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.08 Output | 0.00016805 | 0.00016805 | 0.00016805 | 0.0 | 0.00 Modify | 0.44796 | 0.44796 | 0.44796 | 0.0 | 0.33 Other | | 0.0657 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789933749992, Press = -1.70543588511748 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13474.076 -13474.076 -13545.88 -13545.88 277.88783 277.88783 31306.353 31306.353 127.59282 127.59282 52000 -13478.029 -13478.029 -13549.165 -13549.165 275.30235 275.30235 31289.088 31289.088 997.01578 997.01578 Loop time of 128.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.796 hours/ns, 7.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.27 | 128.27 | 128.27 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 0.08 Output | 0.00016865 | 0.00016865 | 0.00016865 | 0.0 | 0.00 Modify | 0.42598 | 0.42598 | 0.42598 | 0.0 | 0.33 Other | | 0.06378 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.837988228879, Press = -1.84796123042415 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13478.029 -13478.029 -13549.165 -13549.165 275.30235 275.30235 31289.088 31289.088 997.01578 997.01578 53000 -13476.965 -13476.965 -13548.333 -13548.333 276.19869 276.19869 31265.216 31265.216 2957.9303 2957.9303 Loop time of 117.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.733 ns/day, 32.756 hours/ns, 8.480 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.39 | 117.39 | 117.39 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096135 | 0.096135 | 0.096135 | 0.0 | 0.08 Output | 0.00017034 | 0.00017034 | 0.00017034 | 0.0 | 0.00 Modify | 0.37469 | 0.37469 | 0.37469 | 0.0 | 0.32 Other | | 0.06034 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859528655943, Press = -1.93454818241427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13476.965 -13476.965 -13548.333 -13548.333 276.19869 276.19869 31265.216 31265.216 2957.9303 2957.9303 54000 -13477.379 -13477.379 -13548.797 -13548.797 276.39524 276.39524 31270.076 31270.076 2498.9566 2498.9566 Loop time of 114.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.856 hours/ns, 8.720 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.17 | 114.17 | 114.17 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09377 | 0.09377 | 0.09377 | 0.0 | 0.08 Output | 0.00016901 | 0.00016901 | 0.00016901 | 0.0 | 0.00 Modify | 0.35922 | 0.35922 | 0.35922 | 0.0 | 0.31 Other | | 0.0589 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815036599009, Press = -0.97274517112453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13477.379 -13477.379 -13548.797 -13548.797 276.39524 276.39524 31270.076 31270.076 2498.9566 2498.9566 55000 -13478.518 -13478.518 -13548.459 -13548.459 270.67968 270.67968 31275.198 31275.198 2051.8779 2051.8779 Loop time of 115.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.745 ns/day, 32.214 hours/ns, 8.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.45 | 115.45 | 115.45 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094557 | 0.094557 | 0.094557 | 0.0 | 0.08 Output | 0.00017058 | 0.00017058 | 0.00017058 | 0.0 | 0.00 Modify | 0.36235 | 0.36235 | 0.36235 | 0.0 | 0.31 Other | | 0.05931 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811506170856, Press = -0.520861410613635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13478.518 -13478.518 -13548.459 -13548.459 270.67968 270.67968 31275.198 31275.198 2051.8779 2051.8779 56000 -13475.892 -13475.892 -13548.243 -13548.243 280.00708 280.00708 31282.954 31282.954 1515.9236 1515.9236 Loop time of 127.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.444 hours/ns, 7.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.01 | 127.01 | 127.01 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.08 Output | 0.00023093 | 0.00023093 | 0.00023093 | 0.0 | 0.00 Modify | 0.41759 | 0.41759 | 0.41759 | 0.0 | 0.33 Other | | 0.0631 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.79669621743, Press = -0.249365165395553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13475.892 -13475.892 -13548.243 -13548.243 280.00708 280.00708 31282.954 31282.954 1515.9236 1515.9236 57000 -13479.797 -13479.797 -13547.598 -13547.598 262.39747 262.39747 31274.916 31274.916 2094.4775 2094.4775 Loop time of 117.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.738 ns/day, 32.522 hours/ns, 8.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.55 | 116.55 | 116.55 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097224 | 0.097224 | 0.097224 | 0.0 | 0.08 Output | 0.00016694 | 0.00016694 | 0.00016694 | 0.0 | 0.00 Modify | 0.37152 | 0.37152 | 0.37152 | 0.0 | 0.32 Other | | 0.05956 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.759293387204, Press = -0.0961454740760972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13479.797 -13479.797 -13547.598 -13547.598 262.39747 262.39747 31274.916 31274.916 2094.4775 2094.4775 58000 -13477.38 -13477.38 -13547.366 -13547.366 270.85199 270.85199 31282.535 31282.535 1569.5948 1569.5948 Loop time of 123.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.699 ns/day, 34.312 hours/ns, 8.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.96 | 122.96 | 122.96 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 0.08 Output | 0.00021174 | 0.00021174 | 0.00021174 | 0.0 | 0.00 Modify | 0.39977 | 0.39977 | 0.39977 | 0.0 | 0.32 Other | | 0.06254 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.746190181186, Press = 0.41650914622696 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor etual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13447.196 -13447.196 -13531.17 -13531.17 324.98947 324.98947 31313.089 31313.089 1817.3904 1817.3904 59000 -13448.192 -13448.192 -13533.02 -13533.02 328.2919 328.2919 31310.031 31310.031 1784.5732 1784.5732 Loop time of 133.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.060 hours/ns, 7.495 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.79 | 132.79 | 132.79 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.08 Output | 0.00024095 | 0.00024095 | 0.00024095 | 0.0 | 0.00 Modify | 0.45038 | 0.45038 | 0.45038 | 0.0 | 0.34 Other | | 0.06686 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.695718043389, Press = -0.687609224094541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13448.192 -13448.192 -13533.02 -13533.02 328.2919 328.2919 31310.031 31310.031 1784.5732 1784.5732 60000 -13442.719 -13442.719 -13528.615 -13528.615 332.42575 332.42575 31349.34 31349.34 -928.58296 -928.58296 Loop time of 130.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.116 hours/ns, 7.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.41 | 129.41 | 129.41 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.08 Output | 0.00024956 | 0.00024956 | 0.00024956 | 0.0 | 0.00 Modify | 0.4335 | 0.4335 | 0.4335 | 0.0 | 0.33 Other | | 0.06506 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.706670131466, Press = -0.179745896279298 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13442.719 -13442.719 -13528.615 -13528.615 332.42575 332.42575 31349.34 31349.34 -928.58296 -928.58296 61000 -13445.099 -13445.099 -13532.077 -13532.077 336.61323 336.61323 31410.066 31410.066 -6321.0597 -6321.0597 Loop time of 132.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.919 hours/ns, 7.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.28 | 132.28 | 132.28 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10819 | 0.10819 | 0.10819 | 0.0 | 0.08 Output | 0.00021269 | 0.00021269 | 0.00021269 | 0.0 | 0.00 Modify | 0.45093 | 0.45093 | 0.45093 | 0.0 | 0.34 Other | | 0.06574 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776375046126, Press = -1.51875575991109 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13445.099 -13445.099 -13532.077 -13532.077 336.61323 336.61323 31410.066 31410.066 -6321.0597 -6321.0597 62000 -13445.187 -13445.187 -13532.3 -13532.3 337.13712 337.13712 31348.832 31348.832 -1147.6612 -1147.6612 Loop time of 133.06 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.961 hours/ns, 7.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.44 | 132.44 | 132.44 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.08 Output | 0.00016919 | 0.00016919 | 0.00016919 | 0.0 | 0.00 Modify | 0.44986 | 0.44986 | 0.44986 | 0.0 | 0.34 Other | | 0.06565 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762052664377, Press = -2.23274314965933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13445.187 -13445.187 -13532.3 -13532.3 337.13712 337.13712 31348.832 31348.832 -1147.6612 -1147.6612 63000 -13448.646 -13448.646 -13533.824 -13533.824 329.64684 329.64684 31309.099 31309.099 1750.8064 1750.8064 Loop time of 133.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.071 hours/ns, 7.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.84 | 132.84 | 132.84 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.08 Output | 0.00020985 | 0.00020985 | 0.00020985 | 0.0 | 0.00 Modify | 0.44526 | 0.44526 | 0.44526 | 0.0 | 0.33 Other | | 0.06566 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737192366377, Press = -1.27366992451144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13448.646 -13448.646 -13533.824 -13533.824 329.64684 329.64684 31309.099 31309.099 1750.8064 1750.8064 64000 -13443.085 -13443.085 -13530.441 -13530.441 338.07494 338.07494 31315.441 31315.441 1767.5394 1767.5394 Loop time of 131.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.665 hours/ns, 7.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.38 | 131.38 | 131.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.08 Output | 0.00021046 | 0.00021046 | 0.00021046 | 0.0 | 0.00 Modify | 0.44101 | 0.44101 | 0.44101 | 0.0 | 0.33 Other | | 0.0654 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726418372184, Press = -0.515663057719949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13443.085 -13443.085 -13530.441 -13530.441 338.07494 338.07494 31315.441 31315.441 1767.5394 1767.5394 65000 -13447.964 -13447.964 -13532.633 -13532.633 327.67809 327.67809 31345.511 31345.511 -1251.9933 -1251.9933 Loop time of 132.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.720 hours/ns, 7.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.57 | 131.57 | 131.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.08 Output | 0.00016991 | 0.00016991 | 0.00016991 | 0.0 | 0.00 Modify | 0.44474 | 0.44474 | 0.44474 | 0.0 | 0.34 Other | | 0.06594 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71983617215, Press = -0.368717387643821 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13447.964 -13447.964 -13532.633 -13532.633 327.67809 327.67809 31345.511 31345.511 -1251.9933 -1251.9933 66000 -13440.865 -13440.865 -13527.224 -13527.224 334.21892 334.21892 31391.045 31391.045 -4108.7739 -4108.7739 Loop time of 132.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.756 hours/ns, 7.557 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.71 | 131.71 | 131.71 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10819 | 0.10819 | 0.10819 | 0.0 | 0.08 Output | 0.00025565 | 0.00025565 | 0.00025565 | 0.0 | 0.00 Modify | 0.4432 | 0.4432 | 0.4432 | 0.0 | 0.33 Other | | 0.06564 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75646013623, Press = -1.46082325041265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13440.865 -13440.865 -13527.224 -13527.224 334.21892 334.21892 31391.045 31391.045 -4108.7739 -4108.7739 67000 -13446.437 -13446.437 -13530.1 -13530.1 323.78402 323.78402 31335.487 31335.487 7.6033323 7.6033323 Loop time of 129.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.028 hours/ns, 7.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.1 | 129.1 | 129.1 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10917 | 0.10917 | 0.10917 | 0.0 | 0.08 Output | 0.00028369 | 0.00028369 | 0.00028369 | 0.0 | 0.00 Modify | 0.43227 | 0.43227 | 0.43227 | 0.0 | 0.33 Other | | 0.06324 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800548302371, Press = -2.4438774728845 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13446.437 -13446.437 -13530.1 -13530.1 323.78402 323.78402 31335.487 31335.487 7.6033323 7.6033323 68000 -13443.245 -13443.245 -13530.933 -13530.933 339.36228 339.36228 31316.162 31316.162 1731.284 1731.284 Loop time of 133.057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.960 hours/ns, 7.516 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.43 | 132.43 | 132.43 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 0.09 Output | 0.00023064 | 0.00023064 | 0.00023064 | 0.0 | 0.00 Modify | 0.45014 | 0.45014 | 0.45014 | 0.0 | 0.34 Other | | 0.0638 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807025480393, Press = -1.05713156854135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13443.245 -13443.245 -13530.933 -13530.933 339.36228 339.36228 31316.162 31316.162 1731.284 1731.284 69000 -13448.743 -13448.743 -13533.258 -13533.258 327.08123 327.08123 31318.603 31318.603 1246.1503 1246.1503 Loop time of 132.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.872 hours/ns, 7.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.12 | 132.12 | 132.12 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.08 Output | 0.00043389 | 0.00043389 | 0.00043389 | 0.0 | 0.00 Modify | 0.44682 | 0.44682 | 0.44682 | 0.0 | 0.34 Other | | 0.06545 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127970 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805148726701, Press = -0.646963580101076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13448.743 -13448.743 -13533.258 -13533.258 327.08123 327.08123 31318.603 31318.603 1246.1503 1246.1503 70000 -13444.377 -13444.377 -13531.03 -13531.03 335.3571 335.3571 31349.262 31349.262 -1039.4559 -1039.4559 Loop time of 128.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.687 hours/ns, 7.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.88 | 127.88 | 127.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10609 | 0.10609 | 0.10609 | 0.0 | 0.08 Output | 0.00017219 | 0.00017219 | 0.00017219 | 0.0 | 0.00 Modify | 0.42395 | 0.42395 | 0.42395 | 0.0 | 0.33 Other | | 0.06351 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127970 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.780078941659, Press = -0.475541322069777 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13444.377 -13444.377 -13531.03 -13531.03 335.3571 335.3571 31349.262 31349.262 -1039.4559 -1039.4559 71000 -13448.529 -13448.529 -13532.674 -13532.674 325.64958 325.64958 31370.021 31370.021 -3081.3322 -3081.3322 Loop time of 131.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.655 ns/day, 36.618 hours/ns, 7.586 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.21 | 131.21 | 131.21 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.08 Output | 0.00021143 | 0.00021143 | 0.00021143 | 0.0 | 0.00 Modify | 0.4429 | 0.4429 | 0.4429 | 0.0 | 0.34 Other | | 0.06523 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127970 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751640998837, Press = -1.30358846792968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13448.529 -13448.529 -13532.674 -13532.674 325.64958 325.64958 31370.021 31370.021 -3081.3322 -3081.3322 72000 -13441.721 -13441.721 -13530.106 -13530.106 342.0584 342.0584 31331.368 31331.368 536.81065 536.81065 Loop time of 133.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.949 hours/ns, 7.518 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.4 | 132.4 | 132.4 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.08 Output | 0.00020476 | 0.00020476 | 0.00020476 | 0.0 | 0.00 Modify | 0.44621 | 0.44621 | 0.44621 | 0.0 | 0.34 Other | | 0.06562 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760893703714, Press = -2.11725038027702 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13441.721 -13441.721 -13530.106 -13530.106 342.0584 342.0584 31331.368 31331.368 536.81065 536.81065 73000 -13445.688 -13445.688 -13530.307 -13530.307 327.48293 327.48293 31303.813 31303.813 2819.6781 2819.6781 Loop time of 130.157 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.155 hours/ns, 7.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.55 | 129.55 | 129.55 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.08 Output | 0.00017007 | 0.00017007 | 0.00017007 | 0.0 | 0.00 Modify | 0.43648 | 0.43648 | 0.43648 | 0.0 | 0.34 Other | | 0.06517 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127978 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811351862464, Press = -0.840537630817023 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13445.688 -13445.688 -13530.307 -13530.307 327.48293 327.48293 31303.813 31303.813 2819.6781 2819.6781 74000 -13445.012 -13445.012 -13529.949 -13529.949 328.71271 328.71271 31325.323 31325.323 888.67626 888.67626 Loop time of 130.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.321 hours/ns, 7.648 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.15 | 130.15 | 130.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 0.08 Output | 0.00020179 | 0.00020179 | 0.00020179 | 0.0 | 0.00 Modify | 0.43706 | 0.43706 | 0.43706 | 0.0 | 0.33 Other | | 0.06522 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807306154802, Press = -0.510960675459838 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13445.012 -13445.012 -13529.949 -13529.949 328.71271 328.71271 31325.323 31325.323 888.67626 888.67626 75000 -13443.343 -13443.343 -13530.59 -13530.59 337.65348 337.65348 31344.822 31344.822 -693.61132 -693.61132 Loop time of 128.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.625 hours/ns, 7.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.65 | 127.65 | 127.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 0.08 Output | 0.00016719 | 0.00016719 | 0.00016719 | 0.0 | 0.00 Modify | 0.42768 | 0.42768 | 0.42768 | 0.0 | 0.33 Other | | 0.06449 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127978 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803974258257, Press = -0.63767444629707 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13443.343 -13443.343 -13530.59 -13530.59 337.65348 337.65348 31344.822 31344.822 -693.61132 -693.61132 76000 -13445.229 -13445.229 -13533.327 -13533.327 340.94669 340.94669 31356.342 31356.342 -1743.7347 -1743.7347 Loop time of 132.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.767 hours/ns, 7.555 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.74 | 131.74 | 131.74 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.09 Output | 0.00021873 | 0.00021873 | 0.00021873 | 0.0 | 0.00 Modify | 0.44244 | 0.44244 | 0.44244 | 0.0 | 0.33 Other | | 0.06472 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760904783371, Press = -1.2882108785334 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13445.229 -13445.229 -13533.327 -13533.327 340.94669 340.94669 31356.342 31356.342 -1743.7347 -1743.7347 77000 -13443.537 -13443.537 -13528.939 -13528.939 330.51489 330.51489 31312.956 31312.956 2377.9675 2377.9675 Loop time of 134.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.258 hours/ns, 7.456 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.5 | 133.5 | 133.5 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11313 | 0.11313 | 0.11313 | 0.0 | 0.08 Output | 0.00021499 | 0.00021499 | 0.00021499 | 0.0 | 0.00 Modify | 0.44669 | 0.44669 | 0.44669 | 0.0 | 0.33 Other | | 0.0653 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739386810999, Press = -1.75846771547938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13443.537 -13443.537 -13528.939 -13528.939 330.51489 330.51489 31312.956 31312.956 2377.9675 2377.9675 78000 -13443.711 -13443.711 -13528.795 -13528.795 329.28497 329.28497 31291.381 31291.381 4163.2272 4163.2272 Loop time of 119.918 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.311 hours/ns, 8.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.37 | 119.37 | 119.37 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.08 Output | 0.00016819 | 0.00016819 | 0.00016819 | 0.0 | 0.00 Modify | 0.38521 | 0.38521 | 0.38521 | 0.0 | 0.32 Other | | 0.06136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776239299221, Press = -0.53661106903847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13443.711 -13443.711 -13528.795 -13528.795 329.28497 329.28497 31291.381 31291.381 4163.2272 4163.2272 79000 -13443.363 -13443.363 -13531.785 -13531.785 342.20043 342.20043 31334.595 31334.595 33.214634 33.214634 Loop time of 131.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.591 hours/ns, 7.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.11 | 131.11 | 131.11 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.08 Output | 0.00025282 | 0.00025282 | 0.00025282 | 0.0 | 0.00 Modify | 0.4413 | 0.4413 | 0.4413 | 0.0 | 0.34 Other | | 0.06629 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793899649527, Press = -0.163196241031111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13443.363 -13443.363 -13531.785 -13531.785 342.20043 342.20043 31334.595 31334.595 33.214634 33.214634 80000 -13447.949 -13447.949 -13534.129 -13534.129 333.52678 333.52678 31354.403 31354.403 -2110.1983 -2110.1983 Loop time of 129.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.940 hours/ns, 7.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.78 | 128.78 | 128.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.08 Output | 0.00020046 | 0.00020046 | 0.00020046 | 0.0 | 0.00 Modify | 0.43044 | 0.43044 | 0.43044 | 0.0 | 0.33 Other | | 0.06411 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127970 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78651718073, Press = -0.535282112117093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13447.949 -13447.949 -13534.129 -13534.129 333.52678 333.52678 31354.403 31354.403 -2110.1983 -2110.1983 81000 -13446.306 -13446.306 -13530.436 -13530.436 325.59007 325.59007 31356.988 31356.988 -1903.8563 -1903.8563 Loop time of 128.703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.751 hours/ns, 7.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.11 | 128.11 | 128.11 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.08 Output | 0.00016758 | 0.00016758 | 0.00016758 | 0.0 | 0.00 Modify | 0.42621 | 0.42621 | 0.42621 | 0.0 | 0.33 Other | | 0.06354 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775130208403, Press = -1.13504659461099 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13446.306 -13446.306 -13530.436 -13530.436 325.59007 325.59007 31356.988 31356.988 -1903.8563 -1903.8563 82000 -13442.869 -13442.869 -13529.249 -13529.249 334.30142 334.30142 31321.509 31321.509 1437.3543 1437.3543 Loop time of 133.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.997 hours/ns, 7.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.57 | 132.57 | 132.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1091 | 0.1091 | 0.1091 | 0.0 | 0.08 Output | 0.00016889 | 0.00016889 | 0.00016889 | 0.0 | 0.00 Modify | 0.4487 | 0.4487 | 0.4487 | 0.0 | 0.34 Other | | 0.06594 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127970 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751298077487, Press = -1.31657719030888 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13442.869 -13442.869 -13529.249 -13529.249 334.30142 334.30142 31321.509 31321.509 1437.3543 1437.3543 83000 -13445.033 -13445.033 -13531.741 -13531.741 335.56721 335.56721 31285.248 31285.248 4298.438 4298.438 Loop time of 124.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.695 ns/day, 34.538 hours/ns, 8.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.76 | 123.76 | 123.76 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.08 Output | 0.00025248 | 0.00025248 | 0.00025248 | 0.0 | 0.00 Modify | 0.40845 | 0.40845 | 0.40845 | 0.0 | 0.33 Other | | 0.06182 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763076244591, Press = -0.297654544310889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13445.033 -13445.033 -13531.741 -13531.741 335.56721 335.56721 31285.248 31285.248 4298.438 4298.438 84000 -13446.649 -13446.649 -13531.982 -13531.982 330.25006 330.25006 31328.016 31328.016 595.64475 595.64475 Loop time of 132.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.861 hours/ns, 7.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.07 | 132.07 | 132.07 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.08 Output | 0.00020491 | 0.00020491 | 0.00020491 | 0.0 | 0.00 Modify | 0.4498 | 0.4498 | 0.4498 | 0.0 | 0.34 Other | | 0.06584 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807186385638, Press = 0.558006688743543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13446.649 -13446.649 -13531.982 -13531.982 330.25006 330.25006 31328.016 31328.016 595.64475 595.64475 85000 -13445.103 -13445.103 -13532.862 -13532.862 339.63368 339.63368 31356.896 31356.896 -1921.5073 -1921.5073 Loop time of 131.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.432 hours/ns, 7.625 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.54 | 130.54 | 130.54 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10923 | 0.10923 | 0.10923 | 0.0 | 0.08 Output | 0.00016842 | 0.00016842 | 0.00016842 | 0.0 | 0.00 Modify | 0.43938 | 0.43938 | 0.43938 | 0.0 | 0.34 Other | | 0.06509 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830249106823, Press = -0.412490312710231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13445.103 -13445.103 -13532.862 -13532.862 339.63368 339.63368 31356.896 31356.896 -1921.5073 -1921.5073 86000 -13448.062 -13448.062 -13533.579 -13533.579 330.95946 330.95946 31344.992 31344.992 -1075.6975 -1075.6975 Loop time of 132.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.893 hours/ns, 7.529 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.2 | 132.2 | 132.2 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.08 Output | 0.00016974 | 0.00016974 | 0.00016974 | 0.0 | 0.00 Modify | 0.4468 | 0.4468 | 0.4468 | 0.0 | 0.33 Other | | 0.06569 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923912761441, Press = 0.834218936004642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13479.823 -13479.823 -13548.264 -13548.264 264.87459 264.87459 31270.985 31270.985 2375.1398 2375.1398 87000 -13475.133 -13475.133 -13547.182 -13547.182 278.83853 278.83853 31300.661 31300.661 292.20379 292.20379 Loop time of 132.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.805 hours/ns, 7.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.88 | 131.88 | 131.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10942 | 0.10942 | 0.10942 | 0.0 | 0.08 Output | 0.00016926 | 0.00016926 | 0.00016926 | 0.0 | 0.00 Modify | 0.44092 | 0.44092 | 0.44092 | 0.0 | 0.33 Other | | 0.06497 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912646751039, Press = 0.40994159920363 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13475.133 -13475.133 -13547.182 -13547.182 278.83853 278.83853 31300.661 31300.661 292.20379 292.20379 88000 -13480.81 -13480.81 -13550.662 -13550.662 270.3361 270.3361 31307.452 31307.452 -1008.3154 -1008.3154 Loop time of 133.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.166 hours/ns, 7.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.17 | 133.17 | 133.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.08 Output | 0.00016888 | 0.00016888 | 0.00016888 | 0.0 | 0.00 Modify | 0.4494 | 0.4494 | 0.4494 | 0.0 | 0.34 Other | | 0.06605 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888027254616, Press = 0.0715308508644977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13480.81 -13480.81 -13550.662 -13550.662 270.3361 270.3361 31307.452 31307.452 -1008.3154 -1008.3154 89000 -13476.126 -13476.126 -13547.826 -13547.826 277.48395 277.48395 31323.77 31323.77 -1923.2191 -1923.2191 Loop time of 132.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.773 hours/ns, 7.554 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.77 | 131.77 | 131.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10917 | 0.10917 | 0.10917 | 0.0 | 0.08 Output | 0.00021314 | 0.00021314 | 0.00021314 | 0.0 | 0.00 Modify | 0.44228 | 0.44228 | 0.44228 | 0.0 | 0.33 Other | | 0.06514 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885649322857, Press = 0.0321299066617429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13476.126 -13476.126 -13547.826 -13547.826 277.48395 277.48395 31323.77 31323.77 -1923.2191 -1923.2191 90000 -13479.866 -13479.866 -13548.679 -13548.679 266.31013 266.31013 31334.177 31334.177 -2945.9904 -2945.9904 Loop time of 134.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.640 ns/day, 37.471 hours/ns, 7.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.27 | 134.27 | 134.27 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11407 | 0.11407 | 0.11407 | 0.0 | 0.08 Output | 0.00016913 | 0.00016913 | 0.00016913 | 0.0 | 0.00 Modify | 0.45111 | 0.45111 | 0.45111 | 0.0 | 0.33 Other | | 0.06447 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867533347193, Press = -0.124048833126582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13479.866 -13479.866 -13548.679 -13548.679 266.31013 266.31013 31334.177 31334.177 -2945.9904 -2945.9904 91000 -13476.562 -13476.562 -13547.264 -13547.264 273.62614 273.62614 31361.395 31361.395 -5043.7151 -5043.7151 Loop time of 133.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.969 hours/ns, 7.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.47 | 132.47 | 132.47 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10864 | 0.10864 | 0.10864 | 0.0 | 0.08 Output | 0.00020911 | 0.00020911 | 0.00020911 | 0.0 | 0.00 Modify | 0.44482 | 0.44482 | 0.44482 | 0.0 | 0.33 Other | | 0.06492 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845418452881, Press = -0.438820633387069 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13476.562 -13476.562 -13547.264 -13547.264 273.62614 273.62614 31361.395 31361.395 -5043.7151 -5043.7151 92000 -13478.766 -13478.766 -13546.678 -13546.678 262.82647 262.82647 31326.516 31326.516 -2230.3501 -2230.3501 Loop time of 134.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.228 hours/ns, 7.461 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 | 133.4 | 133.4 | 133.4 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.08 Output | 0.00016867 | 0.00016867 | 0.00016867 | 0.0 | 0.00 Modify | 0.44521 | 0.44521 | 0.44521 | 0.0 | 0.33 Other | | 0.06521 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.851570483011, Press = -0.456831333861438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13478.766 -13478.766 -13546.678 -13546.678 262.82647 262.82647 31326.516 31326.516 -2230.3501 -2230.3501 93000 -13476.289 -13476.289 -13547.235 -13547.235 274.56688 274.56688 31308.288 31308.288 -619.0789 -619.0789 Loop time of 121.886 on 1 procs for 1000 steps with 2000 atoms Performance: 0.709 ns/day, 33.857 hours/ns, 8.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.33 | 121.33 | 121.33 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099862 | 0.099862 | 0.099862 | 0.0 | 0.08 Output | 0.00017077 | 0.00017077 | 0.00017077 | 0.0 | 0.00 Modify | 0.39061 | 0.39061 | 0.39061 | 0.0 | 0.32 Other | | 0.06049 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880400140387, Press = -0.213835460950129 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13476.289 -13476.289 -13547.235 -13547.235 274.56688 274.56688 31308.288 31308.288 -619.0789 -619.0789 94000 -13477.123 -13477.123 -13547.125 -13547.125 270.91185 270.91185 31300.733 31300.733 112.48923 112.48923 Loop time of 116.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.743 ns/day, 32.280 hours/ns, 8.605 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.69 | 115.69 | 115.69 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096023 | 0.096023 | 0.096023 | 0.0 | 0.08 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.36459 | 0.36459 | 0.36459 | 0.0 | 0.31 Other | | 0.05827 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885404258987, Press = -0.240204823304921 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13477.123 -13477.123 -13547.125 -13547.125 270.91185 270.91185 31300.733 31300.733 112.48923 112.48923 95000 -13481.659 -13481.659 -13549.725 -13549.725 263.42335 263.42335 31284.176 31284.176 1077.9419 1077.9419 Loop time of 133.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.140 hours/ns, 7.479 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.08 | 133.08 | 133.08 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.08 Output | 0.00016839 | 0.00016839 | 0.00016839 | 0.0 | 0.00 Modify | 0.44846 | 0.44846 | 0.44846 | 0.0 | 0.34 Other | | 0.0662 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869744697923, Press = -0.251860086755471 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13481.659 -13481.659 -13549.725 -13549.725 263.42335 263.42335 31284.176 31284.176 1077.9419 1077.9419 96000 -13476.564 -13476.564 -13545.563 -13545.563 267.0308 267.0308 31265.822 31265.822 3220.7758 3220.7758 Loop time of 121.792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.709 ns/day, 33.831 hours/ns, 8.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.24 | 121.24 | 121.24 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099689 | 0.099689 | 0.099689 | 0.0 | 0.08 Output | 0.0001698 | 0.0001698 | 0.0001698 | 0.0 | 0.00 Modify | 0.39296 | 0.39296 | 0.39296 | 0.0 | 0.32 Other | | 0.06178 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858411139773, Press = -0.155020331738912 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13476.564 -13476.564 -13545.563 -13545.563 267.0308 267.0308 31265.822 31265.822 3220.7758 3220.7758 97000 -13479.945 -13479.945 -13548.753 -13548.753 266.29349 266.29349 31257.17 31257.17 3713.1413 3713.1413 Loop time of 128.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.670 ns/day, 35.803 hours/ns, 7.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.29 | 128.29 | 128.29 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10776 | 0.10776 | 0.10776 | 0.0 | 0.08 Output | 0.00016757 | 0.00016757 | 0.00016757 | 0.0 | 0.00 Modify | 0.4265 | 0.4265 | 0.4265 | 0.0 | 0.33 Other | | 0.06241 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84249684431, Press = 0.175834495171699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13479.945 -13479.945 -13548.753 -13548.753 266.29349 266.29349 31257.17 31257.17 3713.1413 3713.1413 98000 -13476.601 -13476.601 -13547.088 -13547.088 272.7903 272.7903 31275.844 31275.844 2272.2768 2272.2768 Loop time of 132.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.653 ns/day, 36.765 hours/ns, 7.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.74 | 131.74 | 131.74 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 0.08 Output | 0.0002188 | 0.0002188 | 0.0002188 | 0.0 | 0.00 Modify | 0.44407 | 0.44407 | 0.44407 | 0.0 | 0.34 Other | | 0.06507 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84130923456, Press = 0.264946314261148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13476.601 -13476.601 -13547.088 -13547.088 272.7903 272.7903 31275.844 31275.844 2272.2768 2272.2768 99000 -13478.472 -13478.472 -13548.888 -13548.888 272.52004 272.52004 31283.774 31283.774 1294.512 1294.512 Loop time of 123.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.702 ns/day, 34.167 hours/ns, 8.130 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.44 | 122.44 | 122.44 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10233 | 0.10233 | 0.10233 | 0.0 | 0.08 Output | 0.00016729 | 0.00016729 | 0.00016729 | 0.0 | 0.00 Modify | 0.39886 | 0.39886 | 0.39886 | 0.0 | 0.32 Other | | 0.06156 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.847749329746, Press = 0.12639397920577 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13478.472 -13478.472 -13548.888 -13548.888 272.52004 272.52004 31283.774 31283.774 1294.512 1294.512 100000 -13478.037 -13478.037 -13548.717 -13548.717 273.54 273.54 31291.991 31291.991 584.91463 584.91463 Loop time of 129.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.982 hours/ns, 7.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.94 | 128.94 | 128.94 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.08 Output | 0.00044714 | 0.00044714 | 0.00044714 | 0.0 | 0.00 Modify | 0.42836 | 0.42836 | 0.42836 | 0.0 | 0.33 Other | | 0.06389 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855102867092, Press = 0.0720442584881425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13478.037 -13478.037 -13548.717 -13548.717 273.54 273.54 31291.991 31291.991 584.91463 584.91463 101000 -13481.358 -13481.358 -13551.051 -13551.051 269.71921 269.71921 31292.696 31292.696 214.35154 214.35154 Loop time of 133.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.082 hours/ns, 7.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.87 | 132.87 | 132.87 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1107 | 0.1107 | 0.1107 | 0.0 | 0.08 Output | 0.00020089 | 0.00020089 | 0.00020089 | 0.0 | 0.00 Modify | 0.44633 | 0.44633 | 0.44633 | 0.0 | 0.33 Other | | 0.06467 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856292585873, Press = -0.0401676001102631 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13481.358 -13481.358 -13551.051 -13551.051 269.71921 269.71921 31292.696 31292.696 214.35154 214.35154 102000 -13476.92 -13476.92 -13545.896 -13545.896 266.94279 266.94279 31295.964 31295.964 709.28727 709.28727 Loop time of 136.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.634 ns/day, 37.864 hours/ns, 7.336 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 | 135.66 | 135.66 | 135.66 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 0.09 Output | 0.00023543 | 0.00023543 | 0.00023543 | 0.0 | 0.00 Modify | 0.46795 | 0.46795 | 0.46795 | 0.0 | 0.34 Other | | 0.06212 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833576061784, Press = -0.0576726449755553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13476.92 -13476.92 -13545.896 -13545.896 266.94279 266.94279 31295.964 31295.964 709.28727 709.28727 103000 -13481.253 -13481.253 -13550.213 -13550.213 266.88185 266.88185 31288.08 31288.08 684.8864 684.8864 Loop time of 132.893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.650 ns/day, 36.915 hours/ns, 7.525 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 | 132.27 | 132.27 | 132.27 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.08 Output | 0.00017191 | 0.00017191 | 0.00017191 | 0.0 | 0.00 Modify | 0.44458 | 0.44458 | 0.44458 | 0.0 | 0.33 Other | | 0.06526 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818378666355, Press = -0.174174723140773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13481.253 -13481.253 -13550.213 -13550.213 266.88185 266.88185 31288.08 31288.08 684.8864 684.8864 104000 -13476.758 -13476.758 -13548.794 -13548.794 278.78809 278.78809 31266.008 31266.008 2774.016 2774.016 Loop time of 134.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.252 hours/ns, 7.457 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.48 | 133.48 | 133.48 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.08 Output | 0.00020915 | 0.00020915 | 0.00020915 | 0.0 | 0.00 Modify | 0.44901 | 0.44901 | 0.44901 | 0.0 | 0.33 Other | | 0.06634 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805185633537, Press = -0.242030014713737 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13476.758 -13476.758 -13548.794 -13548.794 278.78809 278.78809 31266.008 31266.008 2774.016 2774.016 105000 -13480.733 -13480.733 -13550.393 -13550.393 269.59268 269.59268 31250.394 31250.394 3685.9902 3685.9902 Loop time of 132.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.857 hours/ns, 7.537 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.06 | 132.06 | 132.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.08 Output | 0.00016986 | 0.00016986 | 0.00016986 | 0.0 | 0.00 Modify | 0.44408 | 0.44408 | 0.44408 | 0.0 | 0.33 Other | | 0.06591 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.783661284159, Press = 0.0764741434498035 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13480.733 -13480.733 -13550.393 -13550.393 269.59268 269.59268 31250.394 31250.394 3685.9902 3685.9902 106000 -13477.898 -13477.898 -13547.577 -13547.577 269.66265 269.66265 31272.126 31272.126 2381.5776 2381.5776 Loop time of 134.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.311 hours/ns, 7.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.69 | 133.69 | 133.69 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.08 Output | 0.00019938 | 0.00019938 | 0.00019938 | 0.0 | 0.00 Modify | 0.45624 | 0.45624 | 0.45624 | 0.0 | 0.34 Other | | 0.06745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.77462750319, Press = 0.25912602309162 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13477.898 -13477.898 -13547.577 -13547.577 269.66265 269.66265 31272.126 31272.126 2381.5776 2381.5776 107000 -13474.952 -13474.952 -13544.532 -13544.532 269.28213 269.28213 31290.54 31290.54 1276.3759 1276.3759 Loop time of 131.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.590 hours/ns, 7.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.11 | 131.11 | 131.11 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.08 Output | 0.00021254 | 0.00021254 | 0.00021254 | 0.0 | 0.00 Modify | 0.43925 | 0.43925 | 0.43925 | 0.0 | 0.33 Other | | 0.06503 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786049091236, Press = 0.279211718232058 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13474.952 -13474.952 -13544.532 -13544.532 269.28213 269.28213 31290.54 31290.54 1276.3759 1276.3759 108000 -13477.739 -13477.739 -13545.346 -13545.346 261.64552 261.64552 31298.184 31298.184 382.23497 382.23497 Loop time of 135.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.636 ns/day, 37.716 hours/ns, 7.365 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 | 135.13 | 135.13 | 135.13 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.09 Output | 0.00032871 | 0.00032871 | 0.00032871 | 0.0 | 0.00 Modify | 0.46587 | 0.46587 | 0.46587 | 0.0 | 0.34 Other | | 0.06347 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789497523632, Press = 0.20857878514001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13477.739 -13477.739 -13545.346 -13545.346 261.64552 261.64552 31298.184 31298.184 382.23497 382.23497 109000 -13475.364 -13475.364 -13545.464 -13545.464 271.29454 271.29454 31306.148 31306.148 -56.080365 -56.080365 Loop time of 135.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.638 ns/day, 37.646 hours/ns, 7.379 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 | 134.87 | 134.87 | 134.87 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12321 | 0.12321 | 0.12321 | 0.0 | 0.09 Output | 0.00023629 | 0.00023629 | 0.00023629 | 0.0 | 0.00 Modify | 0.46487 | 0.46487 | 0.46487 | 0.0 | 0.34 Other | | 0.0638 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817297577476, Press = 0.0467289670387872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13475.364 -13475.364 -13545.464 -13545.464 271.29454 271.29454 31306.148 31306.148 -56.080365 -56.080365 110000 -13479.607 -13479.607 -13549.322 -13549.322 269.80674 269.80674 31302.797 31302.797 -289.95996 -289.95996 Loop time of 129.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.065 hours/ns, 7.702 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.23 | 129.23 | 129.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.09 Output | 0.00016778 | 0.00016778 | 0.00016778 | 0.0 | 0.00 Modify | 0.43129 | 0.43129 | 0.43129 | 0.0 | 0.33 Other | | 0.06337 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814499724443, Press = -0.0879312809948695 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13479.607 -13479.607 -13549.322 -13549.322 269.80674 269.80674 31302.797 31302.797 -289.95996 -289.95996 111000 -13476.377 -13476.377 -13547.471 -13547.471 275.14316 275.14316 31302.014 31302.014 -47.730826 -47.730826 Loop time of 118.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.731 ns/day, 32.837 hours/ns, 8.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.68 | 117.68 | 117.68 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097748 | 0.097748 | 0.097748 | 0.0 | 0.08 Output | 0.00017068 | 0.00017068 | 0.00017068 | 0.0 | 0.00 Modify | 0.37627 | 0.37627 | 0.37627 | 0.0 | 0.32 Other | | 0.05948 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.810598859561, Press = -0.139154912453848 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13476.377 -13476.377 -13547.471 -13547.471 275.14316 275.14316 31302.014 31302.014 -47.730826 -47.730826 112000 -13478.195 -13478.195 -13549.316 -13549.316 275.24395 275.24395 31302.282 31302.282 -312.49501 -312.49501 Loop time of 115.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.087 hours/ns, 8.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115 | 115 | 115 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0961 | 0.0961 | 0.0961 | 0.0 | 0.08 Output | 0.00019859 | 0.00019859 | 0.00019859 | 0.0 | 0.00 Modify | 0.36137 | 0.36137 | 0.36137 | 0.0 | 0.31 Other | | 0.05751 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.784666820684, Press = -0.132226435903645 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13478.195 -13478.195 -13549.316 -13549.316 275.24395 275.24395 31302.282 31302.282 -312.49501 -312.49501 113000 -13476.121 -13476.121 -13545.956 -13545.956 270.27097 270.27097 31299.689 31299.689 344.59999 344.59999 Loop time of 133.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.097 hours/ns, 7.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.93 | 132.93 | 132.93 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.08 Output | 0.00016821 | 0.00016821 | 0.00016821 | 0.0 | 0.00 Modify | 0.44669 | 0.44669 | 0.44669 | 0.0 | 0.33 Other | | 0.06543 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788638854071, Press = -0.279180855852602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13476.121 -13476.121 -13545.956 -13545.956 270.27097 270.27097 31299.689 31299.689 344.59999 344.59999 114000 -13477.517 -13477.517 -13548.927 -13548.927 276.36389 276.36389 31300.141 31300.141 13.165795 13.165795 Loop time of 121.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.709 ns/day, 33.869 hours/ns, 8.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.37 | 121.37 | 121.37 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.08 Output | 0.00020739 | 0.00020739 | 0.00020739 | 0.0 | 0.00 Modify | 0.39322 | 0.39322 | 0.39322 | 0.0 | 0.32 Other | | 0.0609 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802105325025, Press = -0.452944512043594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13477.517 -13477.517 -13548.927 -13548.927 276.36389 276.36389 31300.141 31300.141 13.165795 13.165795 115000 -13476.646 -13476.646 -13548.803 -13548.803 279.25398 279.25398 31285.045 31285.045 1275.6703 1275.6703 Loop time of 134.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.249 hours/ns, 7.457 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.47 | 133.47 | 133.47 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.08 Output | 0.0002304 | 0.0002304 | 0.0002304 | 0.0 | 0.00 Modify | 0.45113 | 0.45113 | 0.45113 | 0.0 | 0.34 Other | | 0.06561 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8319741551, Press = -0.623479225210439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13476.646 -13476.646 -13548.803 -13548.803 279.25398 279.25398 31285.045 31285.045 1275.6703 1275.6703 116000 -13478.414 -13478.414 -13547.645 -13547.645 267.92866 267.92866 31271.595 31271.595 2465.391 2465.391 Loop time of 126.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.685 ns/day, 35.014 hours/ns, 7.933 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.47 | 125.47 | 125.47 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.08 Output | 0.00020214 | 0.00020214 | 0.00020214 | 0.0 | 0.00 Modify | 0.41236 | 0.41236 | 0.41236 | 0.0 | 0.33 Other | | 0.06217 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.83210136629, Press = -0.49742798272514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13478.414 -13478.414 -13547.645 -13547.645 267.92866 267.92866 31271.595 31271.595 2465.391 2465.391 117000 -13477.361 -13477.361 -13548.397 -13548.397 274.91732 274.91732 31284.996 31284.996 1240.9357 1240.9357 Loop time of 121.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.709 ns/day, 33.845 hours/ns, 8.207 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.29 | 121.29 | 121.29 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099948 | 0.099948 | 0.099948 | 0.0 | 0.08 Output | 0.00023945 | 0.00023945 | 0.00023945 | 0.0 | 0.00 Modify | 0.39242 | 0.39242 | 0.39242 | 0.0 | 0.32 Other | | 0.06189 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.836077477649, Press = -0.211160819032581 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13477.361 -13477.361 -13548.397 -13548.397 274.91732 274.91732 31284.996 31284.996 1240.9357 1240.9357 118000 -13477.118 -13477.118 -13549.102 -13549.102 278.58548 278.58548 31290.916 31290.916 744.56014 744.56014 Loop time of 116.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.742 ns/day, 32.352 hours/ns, 8.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.94 | 115.94 | 115.94 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095627 | 0.095627 | 0.095627 | 0.0 | 0.08 Output | 0.00016788 | 0.00016788 | 0.00016788 | 0.0 | 0.00 Modify | 0.36772 | 0.36772 | 0.36772 | 0.0 | 0.32 Other | | 0.06031 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830972496092, Press = -0.0171454795611764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13477.118 -13477.118 -13549.102 -13549.102 278.58548 278.58548 31290.916 31290.916 744.56014 744.56014 119000 -13477.8 -13477.8 -13546.929 -13546.929 267.53537 267.53537 31283.852 31283.852 1520.2784 1520.2784 Loop time of 118.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.729 ns/day, 32.916 hours/ns, 8.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.96 | 117.96 | 117.96 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096858 | 0.096858 | 0.096858 | 0.0 | 0.08 Output | 0.0001695 | 0.0001695 | 0.0001695 | 0.0 | 0.00 Modify | 0.37654 | 0.37654 | 0.37654 | 0.0 | 0.32 Other | | 0.06122 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840484578224, Press = 0.0797941873702132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13477.8 -13477.8 -13546.929 -13546.929 267.53537 267.53537 31283.852 31283.852 1520.2784 1520.2784 120000 -13475.706 -13475.706 -13544.326 -13544.326 265.56632 265.56632 31285.414 31285.414 1889.2539 1889.2539 Loop time of 133.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.188 hours/ns, 7.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.26 | 133.26 | 133.26 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10806 | 0.10806 | 0.10806 | 0.0 | 0.08 Output | 0.00021143 | 0.00021143 | 0.00021143 | 0.0 | 0.00 Modify | 0.44716 | 0.44716 | 0.44716 | 0.0 | 0.33 Other | | 0.06732 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854489355315, Press = 0.352128288536484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13475.706 -13475.706 -13544.326 -13544.326 265.56632 265.56632 31285.414 31285.414 1889.2539 1889.2539 121000 -13479.199 -13479.199 -13548.053 -13548.053 266.47186 266.47186 31297.483 31297.483 158.93883 158.93883 Loop time of 133.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.054 hours/ns, 7.497 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.77 | 132.77 | 132.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 0.08 Output | 0.00023123 | 0.00023123 | 0.00023123 | 0.0 | 0.00 Modify | 0.44784 | 0.44784 | 0.44784 | 0.0 | 0.34 Other | | 0.0675 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875317292179, Press = 0.669723837955038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13479.199 -13479.199 -13548.053 -13548.053 266.47186 266.47186 31297.483 31297.483 158.93883 158.93883 122000 -13477.996 -13477.996 -13548.532 -13548.532 272.98136 272.98136 31318.043 31318.043 -1481.6393 -1481.6393 Loop time of 120.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.716 ns/day, 33.522 hours/ns, 8.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.13 | 120.13 | 120.13 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098911 | 0.098911 | 0.098911 | 0.0 | 0.08 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.38747 | 0.38747 | 0.38747 | 0.0 | 0.32 Other | | 0.06083 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879714486542, Press = 0.211080150814368 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13477.996 -13477.996 -13548.532 -13548.532 272.98136 272.98136 31318.043 31318.043 -1481.6393 -1481.6393 123000 -13477.763 -13477.763 -13548.703 -13548.703 274.54446 274.54446 31312.791 31312.791 -1147.6455 -1147.6455 Loop time of 125.626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.688 ns/day, 34.896 hours/ns, 7.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.05 | 125.05 | 125.05 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.08 Output | 0.00021547 | 0.00021547 | 0.00021547 | 0.0 | 0.00 Modify | 0.41085 | 0.41085 | 0.41085 | 0.0 | 0.33 Other | | 0.06136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857605915848, Press = 0.0175268209553549 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13477.763 -13477.763 -13548.703 -13548.703 274.54446 274.54446 31312.791 31312.791 -1147.6455 -1147.6455 124000 -13478.755 -13478.755 -13549.971 -13549.971 275.61448 275.61448 31321.304 31321.304 -1957.4275 -1957.4275 Loop time of 125.375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.826 hours/ns, 7.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.8 | 124.8 | 124.8 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 0.08 Output | 0.00016695 | 0.00016695 | 0.00016695 | 0.0 | 0.00 Modify | 0.41071 | 0.41071 | 0.41071 | 0.0 | 0.33 Other | | 0.0625 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848350564435, Press = -0.145095710462124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13478.755 -13478.755 -13549.971 -13549.971 275.61448 275.61448 31321.304 31321.304 -1957.4275 -1957.4275 125000 -13475.273 -13475.273 -13546.178 -13546.178 274.40915 274.40915 31326.079 31326.079 -1802.8748 -1802.8748 Loop time of 115.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.111 hours/ns, 8.651 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.08 | 115.08 | 115.08 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09544 | 0.09544 | 0.09544 | 0.0 | 0.08 Output | 0.00020461 | 0.00020461 | 0.00020461 | 0.0 | 0.00 Modify | 0.36473 | 0.36473 | 0.36473 | 0.0 | 0.32 Other | | 0.05801 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.835372165965, Press = -0.243041689234479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13475.273 -13475.273 -13546.178 -13546.178 274.40915 274.40915 31326.079 31326.079 -1802.8748 -1802.8748 126000 -13477.007 -13477.007 -13548.935 -13548.935 278.36975 278.36975 31342.598 31342.598 -3706.9489 -3706.9489 Loop time of 115.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 31.986 hours/ns, 8.684 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.63 | 114.63 | 114.63 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096353 | 0.096353 | 0.096353 | 0.0 | 0.08 Output | 0.00017072 | 0.00017072 | 0.00017072 | 0.0 | 0.00 Modify | 0.3627 | 0.3627 | 0.3627 | 0.0 | 0.31 Other | | 0.0576 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839048857348, Press = -0.685947039063754 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13477.007 -13477.007 -13548.935 -13548.935 278.36975 278.36975 31342.598 31342.598 -3706.9489 -3706.9489 127000 -13477.283 -13477.283 -13548.841 -13548.841 276.93907 276.93907 31311.813 31311.813 -977.17011 -977.17011 Loop time of 123.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.702 ns/day, 34.168 hours/ns, 8.130 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.44 | 122.44 | 122.44 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 0.08 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.40057 | 0.40057 | 0.40057 | 0.0 | 0.33 Other | | 0.06073 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859747743181, Press = -0.521103529208757 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13477.283 -13477.283 -13548.841 -13548.841 276.93907 276.93907 31311.813 31311.813 -977.17011 -977.17011 128000 -13478.98 -13478.98 -13548.229 -13548.229 268.00031 268.00031 31294.036 31294.036 398.72806 398.72806 Loop time of 129.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.048 hours/ns, 7.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.17 | 129.17 | 129.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10621 | 0.10621 | 0.10621 | 0.0 | 0.08 Output | 0.00016901 | 0.00016901 | 0.00016901 | 0.0 | 0.00 Modify | 0.43163 | 0.43163 | 0.43163 | 0.0 | 0.33 Other | | 0.0647 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876055093886, Press = -0.186882316157037 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13478.98 -13478.98 -13548.229 -13548.229 268.00031 268.00031 31294.036 31294.036 398.72806 398.72806 129000 -13474.895 -13474.895 -13547.154 -13547.154 279.65045 279.65045 31294.811 31294.811 595.65494 595.65494 Loop time of 134.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.275 hours/ns, 7.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.57 | 133.57 | 133.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.08 Output | 0.00021283 | 0.00021283 | 0.00021283 | 0.0 | 0.00 Modify | 0.45056 | 0.45056 | 0.45056 | 0.0 | 0.34 Other | | 0.06553 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896406541088, Press = -0.0921612927466741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13474.895 -13474.895 -13547.154 -13547.154 279.65045 279.65045 31294.811 31294.811 595.65494 595.65494 130000 -13474.731 -13474.731 -13547.166 -13547.166 280.33106 280.33106 31292.383 31292.383 973.83117 973.83117 Loop time of 131.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.417 hours/ns, 7.628 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.5 | 130.5 | 130.5 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 0.08 Output | 0.00024803 | 0.00024803 | 0.00024803 | 0.0 | 0.00 Modify | 0.43379 | 0.43379 | 0.43379 | 0.0 | 0.33 Other | | 0.06435 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900469884129, Press = -0.0488684755400252 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13474.731 -13474.731 -13547.166 -13547.166 280.33106 280.33106 31292.383 31292.383 973.83117 973.83117 131000 -13478.008 -13478.008 -13547.926 -13547.926 270.59288 270.59288 31283.123 31283.123 1521.2834 1521.2834 Loop time of 131.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.656 ns/day, 36.570 hours/ns, 7.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.04 | 131.04 | 131.04 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 0.08 Output | 0.0002484 | 0.0002484 | 0.0002484 | 0.0 | 0.00 Modify | 0.43836 | 0.43836 | 0.43836 | 0.0 | 0.33 Other | | 0.06459 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903202354164, Press = 0.125201879775732 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13478.008 -13478.008 -13547.926 -13547.926 270.59288 270.59288 31283.123 31283.123 1521.2834 1521.2834 132000 -13476.795 -13476.795 -13547.565 -13547.565 273.88713 273.88713 31291.078 31291.078 841.31562 841.31562 Loop time of 133.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.195 hours/ns, 7.468 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.28 | 133.28 | 133.28 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.08 Output | 0.00021441 | 0.00021441 | 0.00021441 | 0.0 | 0.00 Modify | 0.44673 | 0.44673 | 0.44673 | 0.0 | 0.33 Other | | 0.06488 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904868027596, Press = 0.328695533217731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13476.795 -13476.795 -13547.565 -13547.565 273.88713 273.88713 31291.078 31291.078 841.31562 841.31562 133000 -13480.573 -13480.573 -13547.755 -13547.755 260.00166 260.00166 31293.458 31293.458 650.55671 650.55671 Loop time of 133.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.219 hours/ns, 7.463 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.36 | 133.36 | 133.36 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.08 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.44865 | 0.44865 | 0.44865 | 0.0 | 0.33 Other | | 0.06517 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888557121757, Press = 0.398396278102998 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13480.573 -13480.573 -13547.755 -13547.755 260.00166 260.00166 31293.458 31293.458 650.55671 650.55671 134000 -13475.557 -13475.557 -13545.856 -13545.856 272.06236 272.06236 31306.298 31306.298 -54.539454 -54.539454 Loop time of 133.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.984 hours/ns, 7.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.52 | 132.52 | 132.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10773 | 0.10773 | 0.10773 | 0.0 | 0.08 Output | 0.00021088 | 0.00021088 | 0.00021088 | 0.0 | 0.00 Modify | 0.44665 | 0.44665 | 0.44665 | 0.0 | 0.34 Other | | 0.06489 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884309870993, Press = 0.267783275244017 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13475.557 -13475.557 -13545.856 -13545.856 272.06236 272.06236 31306.298 31306.298 -54.539454 -54.539454 135000 -13478.617 -13478.617 -13547.903 -13547.903 268.14261 268.14261 31306.638 31306.638 -397.09697 -397.09697 Loop time of 128.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.671 hours/ns, 7.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.82 | 127.82 | 127.82 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10406 | 0.10406 | 0.10406 | 0.0 | 0.08 Output | 0.00017301 | 0.00017301 | 0.00017301 | 0.0 | 0.00 Modify | 0.42357 | 0.42357 | 0.42357 | 0.0 | 0.33 Other | | 0.06408 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870969579041, Press = 0.0751635538922738 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13478.617 -13478.617 -13547.903 -13547.903 268.14261 268.14261 31306.638 31306.638 -397.09697 -397.09697 136000 -13475.751 -13475.751 -13546.938 -13546.938 275.50032 275.50032 31317.498 31317.498 -1102.5852 -1102.5852 Loop time of 134.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.287 hours/ns, 7.450 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.61 | 133.61 | 133.61 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 0.08 Output | 0.0002033 | 0.0002033 | 0.0002033 | 0.0 | 0.00 Modify | 0.45083 | 0.45083 | 0.45083 | 0.0 | 0.34 Other | | 0.06507 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864748308145, Press = -0.0127840173772447 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13475.751 -13475.751 -13546.938 -13546.938 275.50032 275.50032 31317.498 31317.498 -1102.5852 -1102.5852 137000 -13480.04 -13480.04 -13550.129 -13550.129 271.25165 271.25165 31328.327 31328.327 -2530.3335 -2530.3335 Loop time of 126.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.106 hours/ns, 7.913 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.8 | 125.8 | 125.8 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 0.08 Output | 0.00021537 | 0.00021537 | 0.00021537 | 0.0 | 0.00 Modify | 0.41489 | 0.41489 | 0.41489 | 0.0 | 0.33 Other | | 0.06346 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85331398601, Press = -0.105097589770627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13480.04 -13480.04 -13550.129 -13550.129 271.25165 271.25165 31328.327 31328.327 -2530.3335 -2530.3335 138000 -13476.719 -13476.719 -13546.9 -13546.9 271.60942 271.60942 31340.209 31340.209 -3118.7694 -3118.7694 Loop time of 133.667 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.130 hours/ns, 7.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.04 | 133.04 | 133.04 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.08 Output | 0.00025598 | 0.00025598 | 0.00025598 | 0.0 | 0.00 Modify | 0.44681 | 0.44681 | 0.44681 | 0.0 | 0.33 Other | | 0.06497 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850271445408, Press = -0.346191899190823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13476.719 -13476.719 -13546.9 -13546.9 271.60942 271.60942 31340.209 31340.209 -3118.7694 -3118.7694 139000 -13478.288 -13478.288 -13547.248 -13547.248 266.88011 266.88011 31322.001 31322.001 -1796.2355 -1796.2355 Loop time of 133.683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.134 hours/ns, 7.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.06 | 133.06 | 133.06 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.08 Output | 0.00016965 | 0.00016965 | 0.00016965 | 0.0 | 0.00 Modify | 0.44633 | 0.44633 | 0.44633 | 0.0 | 0.33 Other | | 0.06469 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84926688615, Press = -0.397966664449842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13478.288 -13478.288 -13547.248 -13547.248 266.88011 266.88011 31322.001 31322.001 -1796.2355 -1796.2355 140000 -13474.914 -13474.914 -13547.799 -13547.799 282.07248 282.07248 31310.38 31310.38 -725.52682 -725.52682 Loop time of 132.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.863 hours/ns, 7.535 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.09 | 132.09 | 132.09 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.08 Output | 0.00021307 | 0.00021307 | 0.00021307 | 0.0 | 0.00 Modify | 0.44615 | 0.44615 | 0.44615 | 0.0 | 0.34 Other | | 0.06558 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85443886638, Press = -0.18213620728658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13474.914 -13474.914 -13547.799 -13547.799 282.07248 282.07248 31310.38 31310.38 -725.52682 -725.52682 141000 -13478.24 -13478.24 -13548.857 -13548.857 273.29726 273.29726 31301.858 31301.858 -238.22844 -238.22844 Loop time of 134.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.225 hours/ns, 7.462 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.39 | 133.39 | 133.39 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.08 Output | 0.00021356 | 0.00021356 | 0.00021356 | 0.0 | 0.00 Modify | 0.44874 | 0.44874 | 0.44874 | 0.0 | 0.33 Other | | 0.0661 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865287221159, Press = -0.186495197267702 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13478.24 -13478.24 -13548.857 -13548.857 273.29726 273.29726 31301.858 31301.858 -238.22844 -238.22844 142000 -13474.725 -13474.725 -13545.496 -13545.496 273.88911 273.88911 31309.007 31309.007 -310.69181 -310.69181 Loop time of 130.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.660 ns/day, 36.361 hours/ns, 7.639 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.29 | 130.29 | 130.29 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.08 Output | 0.0002116 | 0.0002116 | 0.0002116 | 0.0 | 0.00 Modify | 0.43777 | 0.43777 | 0.43777 | 0.0 | 0.33 Other | | 0.06333 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874389715453, Press = -0.246847136584556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13474.725 -13474.725 -13545.496 -13545.496 273.88911 273.88911 31309.007 31309.007 -310.69181 -310.69181 143000 -13479.919 -13479.919 -13547.948 -13547.948 263.27882 263.27882 31322.322 31322.322 -1783.9705 -1783.9705 Loop time of 132.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.812 hours/ns, 7.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.9 | 131.9 | 131.9 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10954 | 0.10954 | 0.10954 | 0.0 | 0.08 Output | 0.00016934 | 0.00016934 | 0.00016934 | 0.0 | 0.00 Modify | 0.44918 | 0.44918 | 0.44918 | 0.0 | 0.34 Other | | 0.06491 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876745345445, Press = -0.417971887081125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13479.919 -13479.919 -13547.948 -13547.948 263.27882 263.27882 31322.322 31322.322 -1783.9705 -1783.9705 144000 -13477.022 -13477.022 -13546.281 -13546.281 268.0395 268.0395 31317.603 31317.603 -1234.7834 -1234.7834 Loop time of 116.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.740 ns/day, 32.438 hours/ns, 8.563 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.25 | 116.25 | 116.25 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09595 | 0.09595 | 0.09595 | 0.0 | 0.08 Output | 0.00017036 | 0.00017036 | 0.00017036 | 0.0 | 0.00 Modify | 0.36993 | 0.36993 | 0.36993 | 0.0 | 0.32 Other | | 0.05921 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860076494958, Press = -0.527530005307113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13477.022 -13477.022 -13546.281 -13546.281 268.0395 268.0395 31317.603 31317.603 -1234.7834 -1234.7834 145000 -13478.846 -13478.846 -13547.205 -13547.205 264.55465 264.55465 31303.831 31303.831 -307.01256 -307.01256 Loop time of 131.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.517 hours/ns, 7.607 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.84 | 130.84 | 130.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.08 Output | 0.00031644 | 0.00031644 | 0.00031644 | 0.0 | 0.00 Modify | 0.44247 | 0.44247 | 0.44247 | 0.0 | 0.34 Other | | 0.06483 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864268575614, Press = -0.388867361302696 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13478.846 -13478.846 -13547.205 -13547.205 264.55465 264.55465 31303.831 31303.831 -307.01256 -307.01256 146000 -13475.519 -13475.519 -13548.24 -13548.24 281.43604 281.43604 31305.304 31305.304 -437.04785 -437.04785 Loop time of 132.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.652 ns/day, 36.829 hours/ns, 7.542 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.97 | 131.97 | 131.97 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10708 | 0.10708 | 0.10708 | 0.0 | 0.08 Output | 0.00017075 | 0.00017075 | 0.00017075 | 0.0 | 0.00 Modify | 0.44459 | 0.44459 | 0.44459 | 0.0 | 0.34 Other | | 0.0646 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878449816808, Press = -0.25119014207632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13475.519 -13475.519 -13548.24 -13548.24 281.43604 281.43604 31305.304 31305.304 -437.04785 -437.04785 147000 -13479.89 -13479.89 -13548.752 -13548.752 266.50511 266.50511 31303.187 31303.187 -371.28671 -371.28671 Loop time of 131.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.451 hours/ns, 7.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.61 | 130.61 | 130.61 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.08 Output | 0.00017342 | 0.00017342 | 0.00017342 | 0.0 | 0.00 Modify | 0.43801 | 0.43801 | 0.43801 | 0.0 | 0.33 Other | | 0.06485 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877220728256, Press = -0.179451908306187 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13479.89 -13479.89 -13548.752 -13548.752 266.50511 266.50511 31303.187 31303.187 -371.28671 -371.28671 148000 -13478.872 -13478.872 -13548.135 -13548.135 268.055 268.055 31304.592 31304.592 -292.68047 -292.68047 Loop time of 127.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.297 hours/ns, 7.870 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.48 | 126.48 | 126.48 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10489 | 0.10489 | 0.10489 | 0.0 | 0.08 Output | 0.00016769 | 0.00016769 | 0.00016769 | 0.0 | 0.00 Modify | 0.41702 | 0.41702 | 0.41702 | 0.0 | 0.33 Other | | 0.06229 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875200840412, Press = -0.165957831133632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13478.872 -13478.872 -13548.135 -13548.135 268.055 268.055 31304.592 31304.592 -292.68047 -292.68047 149000 -13476.83 -13476.83 -13549.571 -13549.571 281.51442 281.51442 31302.794 31302.794 -324.718 -324.718 Loop time of 114.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.748 hours/ns, 8.749 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.78 | 113.78 | 113.78 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094082 | 0.094082 | 0.094082 | 0.0 | 0.08 Output | 0.00016935 | 0.00016935 | 0.00016935 | 0.0 | 0.00 Modify | 0.35725 | 0.35725 | 0.35725 | 0.0 | 0.31 Other | | 0.0576 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880026274405, Press = -0.211090306971924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13476.83 -13476.83 -13549.571 -13549.571 281.51442 281.51442 31302.794 31302.794 -324.718 -324.718 150000 -13475.67 -13475.67 -13548.582 -13548.582 282.17878 282.17878 31296.115 31296.115 434.5435 434.5435 Loop time of 114.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.759 hours/ns, 8.747 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.82 | 113.82 | 113.82 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093736 | 0.093736 | 0.093736 | 0.0 | 0.08 Output | 0.00017088 | 0.00017088 | 0.00017088 | 0.0 | 0.00 Modify | 0.35745 | 0.35745 | 0.35745 | 0.0 | 0.31 Other | | 0.05831 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878549791596, Press = -0.298366014710162 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13475.67 -13475.67 -13548.582 -13548.582 282.17878 282.17878 31296.115 31296.115 434.5435 434.5435 151000 -13478.429 -13478.429 -13547.973 -13547.973 269.14413 269.14413 31260.249 31260.249 3351.0265 3351.0265 Loop time of 130.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.297 hours/ns, 7.653 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.07 | 130.07 | 130.07 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10498 | 0.10498 | 0.10498 | 0.0 | 0.08 Output | 0.00023314 | 0.00023314 | 0.00023314 | 0.0 | 0.00 Modify | 0.43344 | 0.43344 | 0.43344 | 0.0 | 0.33 Other | | 0.06441 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884750785298, Press = -0.608885904569849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13478.429 -13478.429 -13547.973 -13547.973 269.14413 269.14413 31260.249 31260.249 3351.0265 3351.0265 152000 -13473.791 -13473.791 -13545.644 -13545.644 278.07896 278.07896 31266.983 31266.983 3135.8474 3135.8474 Loop time of 133.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.137 hours/ns, 7.480 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 | 133.08 | 133.08 | 133.08 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.08 Output | 0.00016996 | 0.00016996 | 0.00016996 | 0.0 | 0.00 Modify | 0.44378 | 0.44378 | 0.44378 | 0.0 | 0.33 Other | | 0.06548 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896880134309, Press = -0.254911808513199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13473.791 -13473.791 -13545.644 -13545.644 278.07896 278.07896 31266.983 31266.983 3135.8474 3135.8474 153000 -13479.062 -13479.062 -13548.341 -13548.341 268.11675 268.11675 31267.849 31267.849 2681.4035 2681.4035 Loop time of 133.421 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.061 hours/ns, 7.495 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.8 | 132.8 | 132.8 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.08 Output | 0.00021334 | 0.00021334 | 0.00021334 | 0.0 | 0.00 Modify | 0.44266 | 0.44266 | 0.44266 | 0.0 | 0.33 Other | | 0.06483 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903873400651, Press = -0.0202548027339771 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13479.062 -13479.062 -13548.341 -13548.341 268.11675 268.11675 31267.849 31267.849 2681.4035 2681.4035 154000 -13477.098 -13477.098 -13548.112 -13548.112 274.83245 274.83245 31272.981 31272.981 2338.2345 2338.2345 Loop time of 113.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.606 hours/ns, 8.789 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.27 | 113.27 | 113.27 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093622 | 0.093622 | 0.093622 | 0.0 | 0.08 Output | 0.0002088 | 0.0002088 | 0.0002088 | 0.0 | 0.00 Modify | 0.35644 | 0.35644 | 0.35644 | 0.0 | 0.31 Other | | 0.05785 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911363727312, Press = 0.057308286959433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13477.098 -13477.098 -13548.112 -13548.112 274.83245 274.83245 31272.981 31272.981 2338.2345 2338.2345 155000 -13478.376 -13478.376 -13548.785 -13548.785 272.4921 272.4921 31279.681 31279.681 1679.4169 1679.4169 Loop time of 113.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.484 hours/ns, 8.823 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.84 | 112.84 | 112.84 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092844 | 0.092844 | 0.092844 | 0.0 | 0.08 Output | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.00 Modify | 0.35399 | 0.35399 | 0.35399 | 0.0 | 0.31 Other | | 0.05849 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917625406602, Press = 0.146126933792273 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13478.376 -13478.376 -13548.785 -13548.785 272.4921 272.4921 31279.681 31279.681 1679.4169 1679.4169 156000 -13477.642 -13477.642 -13547.81 -13547.81 271.55828 271.55828 31296.904 31296.904 213.04648 213.04648 Loop time of 113.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.457 hours/ns, 8.830 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.74 | 112.74 | 112.74 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092777 | 0.092777 | 0.092777 | 0.0 | 0.08 Output | 0.00016819 | 0.00016819 | 0.00016819 | 0.0 | 0.00 Modify | 0.35488 | 0.35488 | 0.35488 | 0.0 | 0.31 Other | | 0.05803 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928106852287, Press = 0.0133178147822575 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13477.642 -13477.642 -13547.81 -13547.81 271.55828 271.55828 31296.904 31296.904 213.04648 213.04648 157000 -13474.2 -13474.2 -13545.153 -13545.153 274.59561 274.59561 31305.811 31305.811 -77.375007 -77.375007 Loop time of 113.349 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.486 hours/ns, 8.822 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.84 | 112.84 | 112.84 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093485 | 0.093485 | 0.093485 | 0.0 | 0.08 Output | 0.00016767 | 0.00016767 | 0.00016767 | 0.0 | 0.00 Modify | 0.35466 | 0.35466 | 0.35466 | 0.0 | 0.31 Other | | 0.05803 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928866856903, Press = -0.0269120987850206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13474.2 -13474.2 -13545.153 -13545.153 274.59561 274.59561 31305.811 31305.811 -77.375007 -77.375007 158000 -13477.667 -13477.667 -13548.412 -13548.412 273.78834 273.78834 31302.744 31302.744 -318.90516 -318.90516 Loop time of 113.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.578 hours/ns, 8.797 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.17 | 113.17 | 113.17 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093262 | 0.093262 | 0.093262 | 0.0 | 0.08 Output | 0.00016897 | 0.00016897 | 0.00016897 | 0.0 | 0.00 Modify | 0.35522 | 0.35522 | 0.35522 | 0.0 | 0.31 Other | | 0.05791 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932596400635, Press = -0.0706988470718072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13477.667 -13477.667 -13548.412 -13548.412 273.78834 273.78834 31302.744 31302.744 -318.90516 -318.90516 159000 -13475.448 -13475.448 -13547.301 -13547.301 278.08 278.08 31311.447 31311.447 -737.6089 -737.6089 Loop time of 113.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.510 hours/ns, 8.815 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.93 | 112.93 | 112.93 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093384 | 0.093384 | 0.093384 | 0.0 | 0.08 Output | 0.00016889 | 0.00016889 | 0.00016889 | 0.0 | 0.00 Modify | 0.35411 | 0.35411 | 0.35411 | 0.0 | 0.31 Other | | 0.058 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935642630995, Press = -0.0856111249303958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13475.448 -13475.448 -13547.301 -13547.301 278.08 278.08 31311.447 31311.447 -737.6089 -737.6089 160000 -13476.286 -13476.286 -13547.48 -13547.48 275.52776 275.52776 31316.772 31316.772 -1237.7691 -1237.7691 Loop time of 113.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.569 hours/ns, 8.799 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.14 | 113.14 | 113.14 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093015 | 0.093015 | 0.093015 | 0.0 | 0.08 Output | 0.00019157 | 0.00019157 | 0.00019157 | 0.0 | 0.00 Modify | 0.35436 | 0.35436 | 0.35436 | 0.0 | 0.31 Other | | 0.0583 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936692955538, Press = -0.135222334014052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13476.286 -13476.286 -13547.48 -13547.48 275.52776 275.52776 31316.772 31316.772 -1237.7691 -1237.7691 161000 -13479.297 -13479.297 -13549.353 -13549.353 271.12631 271.12631 31308.269 31308.269 -754.61827 -754.61827 Loop time of 113.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.542 hours/ns, 8.807 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.05 | 113.05 | 113.05 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093183 | 0.093183 | 0.093183 | 0.0 | 0.08 Output | 0.00016918 | 0.00016918 | 0.00016918 | 0.0 | 0.00 Modify | 0.35463 | 0.35463 | 0.35463 | 0.0 | 0.31 Other | | 0.05795 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928066101615, Press = -0.289610013041966 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13479.297 -13479.297 -13549.353 -13549.353 271.12631 271.12631 31308.269 31308.269 -754.61827 -754.61827 162000 -13476.577 -13476.577 -13548.206 -13548.206 277.21196 277.21196 31293.583 31293.583 730.33185 730.33185 Loop time of 113.399 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.500 hours/ns, 8.818 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.89 | 112.89 | 112.89 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092881 | 0.092881 | 0.092881 | 0.0 | 0.08 Output | 0.00016857 | 0.00016857 | 0.00016857 | 0.0 | 0.00 Modify | 0.35435 | 0.35435 | 0.35435 | 0.0 | 0.31 Other | | 0.05798 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933683106282, Press = -0.493873305046633 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13476.577 -13476.577 -13548.206 -13548.206 277.21196 277.21196 31293.583 31293.583 730.33185 730.33185 163000 -13478.243 -13478.243 -13548.277 -13548.277 271.03917 271.03917 31274.289 31274.289 2257.817 2257.817 Loop time of 113.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.426 hours/ns, 8.839 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.63 | 112.63 | 112.63 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092514 | 0.092514 | 0.092514 | 0.0 | 0.08 Output | 0.00020881 | 0.00020881 | 0.00020881 | 0.0 | 0.00 Modify | 0.35453 | 0.35453 | 0.35453 | 0.0 | 0.31 Other | | 0.05796 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932552514947, Press = -0.330794466002212 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13478.243 -13478.243 -13548.277 -13548.277 271.03917 271.03917 31274.289 31274.289 2257.817 2257.817 164000 -13475.685 -13475.685 -13547.731 -13547.731 278.82393 278.82393 31287.158 31287.158 1326.0658 1326.0658 Loop time of 113.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.485 hours/ns, 8.823 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.84 | 112.84 | 112.84 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093324 | 0.093324 | 0.093324 | 0.0 | 0.08 Output | 0.0001682 | 0.0001682 | 0.0001682 | 0.0 | 0.00 Modify | 0.35486 | 0.35486 | 0.35486 | 0.0 | 0.31 Other | | 0.05762 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940030668825, Press = -0.102408718970542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13475.685 -13475.685 -13547.731 -13547.731 278.82393 278.82393 31287.158 31287.158 1326.0658 1326.0658 165000 -13477.23 -13477.23 -13547.738 -13547.738 272.87397 272.87397 31279.636 31279.636 1927.4341 1927.4341 Loop time of 113.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.532 hours/ns, 8.809 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.01 | 113.01 | 113.01 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093607 | 0.093607 | 0.093607 | 0.0 | 0.08 Output | 0.00016762 | 0.00016762 | 0.00016762 | 0.0 | 0.00 Modify | 0.35383 | 0.35383 | 0.35383 | 0.0 | 0.31 Other | | 0.05807 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940631264087, Press = -0.017499362868387 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13477.23 -13477.23 -13547.738 -13547.738 272.87397 272.87397 31279.636 31279.636 1927.4341 1927.4341 166000 -13478.409 -13478.409 -13548.429 -13548.429 270.98522 270.98522 31280.852 31280.852 1460.2832 1460.2832 Loop time of 113.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.500 hours/ns, 8.818 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.89 | 112.89 | 112.89 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093111 | 0.093111 | 0.093111 | 0.0 | 0.08 Output | 0.00016994 | 0.00016994 | 0.00016994 | 0.0 | 0.00 Modify | 0.35472 | 0.35472 | 0.35472 | 0.0 | 0.31 Other | | 0.05741 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946342986584, Press = 0.124560274711485 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13478.409 -13478.409 -13548.429 -13548.429 270.98522 270.98522 31280.852 31280.852 1460.2832 1460.2832 167000 -13473.548 -13473.548 -13545.855 -13545.855 279.83489 279.83489 31302.597 31302.597 226.73863 226.73863 Loop time of 113.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.526 hours/ns, 8.811 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.99 | 112.99 | 112.99 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093227 | 0.093227 | 0.093227 | 0.0 | 0.08 Output | 0.00016881 | 0.00016881 | 0.00016881 | 0.0 | 0.00 Modify | 0.35402 | 0.35402 | 0.35402 | 0.0 | 0.31 Other | | 0.05816 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997 Neighbor list builds = 0 Dangerous builds = 0 31301.1140550696 LAMMPS calculation completed