LAMMPS (30 Jul 2021) 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 = 4.0469996 4.0469996 4.0469996 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.469996 40.469996 40.469996) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.469996 40.469996 40.469996) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66282.5901451204 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_958395190627_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13297.144 -13297.144 -13428 -13428 253.15 253.15 66282.59 66282.59 2108.7003 2108.7003 1000 -13155.868 -13155.868 -13284.386 -13284.386 248.62644 248.62644 67380.13 67380.13 976.68505 976.68505 Loop time of 307.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.281 ns/day, 85.517 hours/ns, 3.248 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 | 306.84 | 306.84 | 306.84 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16072 | 0.16072 | 0.16072 | 0.0 | 0.05 Output | 0.00022536 | 0.00022536 | 0.00022536 | 0.0 | 0.00 Modify | 0.7538 | 0.7538 | 0.7538 | 0.0 | 0.24 Other | | 0.1024 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13155.868 -13155.868 -13284.386 -13284.386 248.62644 248.62644 67380.13 67380.13 976.68505 976.68505 2000 -13166.267 -13166.267 -13295.802 -13295.802 250.59461 250.59461 67412.877 67412.877 -298.93257 -298.93257 Loop time of 263.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.196 hours/ns, 3.795 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.62 | 262.62 | 262.62 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14585 | 0.14585 | 0.14585 | 0.0 | 0.06 Output | 0.00021326 | 0.00021326 | 0.00021326 | 0.0 | 0.00 Modify | 0.64057 | 0.64057 | 0.64057 | 0.0 | 0.24 Other | | 0.09502 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332392.0 ave 332392 max 332392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332392 Ave neighs/atom = 83.098000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13166.267 -13166.267 -13295.802 -13295.802 250.59461 250.59461 67412.877 67412.877 -298.93257 -298.93257 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 Loop time of 264.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.506 hours/ns, 3.779 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 | 263.74 | 263.74 | 263.74 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 0.06 Output | 0.00021569 | 0.00021569 | 0.00021569 | 0.0 | 0.00 Modify | 0.63836 | 0.63836 | 0.63836 | 0.0 | 0.24 Other | | 0.09502 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332492.0 ave 332492 max 332492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332492 Ave neighs/atom = 83.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 Loop time of 264.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.566 hours/ns, 3.776 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 | 263.95 | 263.95 | 263.95 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.06 Output | 0.00021578 | 0.00021578 | 0.00021578 | 0.0 | 0.00 Modify | 0.6423 | 0.6423 | 0.6423 | 0.0 | 0.24 Other | | 0.0935 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332434.0 ave 332434 max 332434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332434 Ave neighs/atom = 83.108500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 Loop time of 265.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.762 hours/ns, 3.766 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 | 264.65 | 264.65 | 264.65 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.06 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.64888 | 0.64888 | 0.64888 | 0.0 | 0.24 Other | | 0.09532 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332554.0 ave 332554 max 332554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332554 Ave neighs/atom = 83.138500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.048110193228, Press = 230.907402151494 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 Loop time of 288.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 80.128 hours/ns, 3.467 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.45 | 287.45 | 287.45 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15702 | 0.15702 | 0.15702 | 0.0 | 0.05 Output | 0.0001757 | 0.0001757 | 0.0001757 | 0.0 | 0.00 Modify | 0.75286 | 0.75286 | 0.75286 | 0.0 | 0.26 Other | | 0.1006 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332714.0 ave 332714 max 332714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332714 Ave neighs/atom = 83.178500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.674643229494, Press = 17.7890226166373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 Loop time of 264.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.474 hours/ns, 3.781 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 | 263.6 | 263.6 | 263.6 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.06 Output | 0.00017988 | 0.00017988 | 0.00017988 | 0.0 | 0.00 Modify | 0.66374 | 0.66374 | 0.66374 | 0.0 | 0.25 Other | | 0.09471 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332542.0 ave 332542 max 332542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332542 Ave neighs/atom = 83.135500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971122954734, Press = 0.432603108106327 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 Loop time of 267.421 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.284 hours/ns, 3.739 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 | 266.51 | 266.51 | 266.51 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.06 Output | 0.00017668 | 0.00017668 | 0.00017668 | 0.0 | 0.00 Modify | 0.6704 | 0.6704 | 0.6704 | 0.0 | 0.25 Other | | 0.09495 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332342.0 ave 332342 max 332342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332342 Ave neighs/atom = 83.085500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778480096732, Press = -11.6339225603167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 Loop time of 264.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.354 hours/ns, 3.787 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 | 263.17 | 263.17 | 263.17 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.06 Output | 0.00022366 | 0.00022366 | 0.00022366 | 0.0 | 0.00 Modify | 0.6637 | 0.6637 | 0.6637 | 0.0 | 0.25 Other | | 0.09504 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332482.0 ave 332482 max 332482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332482 Ave neighs/atom = 83.120500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388983729138, Press = 0.159003776717414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 Loop time of 271.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.318 ns/day, 75.553 hours/ns, 3.677 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 | 271.05 | 271.05 | 271.05 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.06 Output | 0.00023184 | 0.00023184 | 0.00023184 | 0.0 | 0.00 Modify | 0.6918 | 0.6918 | 0.6918 | 0.0 | 0.25 Other | | 0.09578 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332778.0 ave 332778 max 332778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332778 Ave neighs/atom = 83.194500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420743365008, Press = 3.111455596955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 Loop time of 263.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.196 hours/ns, 3.795 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 | 262.6 | 262.6 | 262.6 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1464 | 0.1464 | 0.1464 | 0.0 | 0.06 Output | 0.0001786 | 0.0001786 | 0.0001786 | 0.0 | 0.00 Modify | 0.66458 | 0.66458 | 0.66458 | 0.0 | 0.25 Other | | 0.09582 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332738.0 ave 332738 max 332738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332738 Ave neighs/atom = 83.184500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37239925087, Press = 4.15919006176801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.8914 109.8914 Loop time of 264.468 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.463 hours/ns, 3.781 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 | 263.56 | 263.56 | 263.56 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.06 Output | 0.00022395 | 0.00022395 | 0.00022395 | 0.0 | 0.00 Modify | 0.66675 | 0.66675 | 0.66675 | 0.0 | 0.25 Other | | 0.09566 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332502.0 ave 332502 max 332502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332502 Ave neighs/atom = 83.125500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272583783772, Press = 2.54395879640782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.8914 109.8914 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871429 -68.871429 Loop time of 263.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.237 hours/ns, 3.793 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 | 262.75 | 262.75 | 262.75 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14534 | 0.14534 | 0.14534 | 0.0 | 0.06 Output | 0.00017646 | 0.00017646 | 0.00017646 | 0.0 | 0.00 Modify | 0.66331 | 0.66331 | 0.66331 | 0.0 | 0.25 Other | | 0.09615 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332776.0 ave 332776 max 332776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332776 Ave neighs/atom = 83.194000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.208938785221, Press = 1.92984345574349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871429 -68.871429 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87374 -183.87374 Loop time of 268.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.322 ns/day, 74.622 hours/ns, 3.722 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.73 | 267.73 | 267.73 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.05 Output | 0.00017829 | 0.00017829 | 0.00017829 | 0.0 | 0.00 Modify | 0.67056 | 0.67056 | 0.67056 | 0.0 | 0.25 Other | | 0.09375 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332438.0 ave 332438 max 332438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332438 Ave neighs/atom = 83.109500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963481070151, Press = 1.88314431504562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87374 -183.87374 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72459 -585.72459 Loop time of 263.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.189 hours/ns, 3.795 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 | 262.57 | 262.57 | 262.57 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14402 | 0.14402 | 0.14402 | 0.0 | 0.05 Output | 0.00043233 | 0.00043233 | 0.00043233 | 0.0 | 0.00 Modify | 0.66285 | 0.66285 | 0.66285 | 0.0 | 0.25 Other | | 0.09711 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332614.0 ave 332614 max 332614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332614 Ave neighs/atom = 83.153500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898097387028, Press = 0.214954205722605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72459 -585.72459 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19895 538.19895 Loop time of 263.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.213 hours/ns, 3.794 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 | 262.66 | 262.66 | 262.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.06 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.66472 | 0.66472 | 0.66472 | 0.0 | 0.25 Other | | 0.09384 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332264.0 ave 332264 max 332264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332264 Ave neighs/atom = 83.066000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065587053276, Press = 0.453858831534011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19895 538.19895 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74804 253.74804 67335.057 67335.057 835.55259 835.55259 Loop time of 266.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.940 hours/ns, 3.757 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 | 265.27 | 265.27 | 265.27 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14814 | 0.14814 | 0.14814 | 0.0 | 0.06 Output | 0.00017932 | 0.00017932 | 0.00017932 | 0.0 | 0.00 Modify | 0.66712 | 0.66712 | 0.66712 | 0.0 | 0.25 Other | | 0.09424 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332592.0 ave 332592 max 332592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332592 Ave neighs/atom = 83.148000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.120205682576, Press = 2.33399668373376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74804 253.74804 67335.057 67335.057 835.55259 835.55259 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.65186 252.65186 67392.772 67392.772 103.56364 103.56364 Loop time of 284.421 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 79.006 hours/ns, 3.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.42 | 283.42 | 283.42 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.06 Output | 0.00017917 | 0.00017917 | 0.00017917 | 0.0 | 0.00 Modify | 0.74249 | 0.74249 | 0.74249 | 0.0 | 0.26 Other | | 0.09915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332780.0 ave 332780 max 332780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332780 Ave neighs/atom = 83.195000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145496861364, Press = 3.10624556212916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.65186 252.65186 67392.772 67392.772 103.56364 103.56364 19000 -13165.439 -13165.439 -13292.994 -13292.994 246.76421 246.76421 67461.626 67461.626 -665.29375 -665.29375 Loop time of 263.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.315 hours/ns, 3.789 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 | 263.02 | 263.02 | 263.02 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14694 | 0.14694 | 0.14694 | 0.0 | 0.06 Output | 0.00017967 | 0.00017967 | 0.00017967 | 0.0 | 0.00 Modify | 0.66512 | 0.66512 | 0.66512 | 0.0 | 0.25 Other | | 0.09787 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332674.0 ave 332674 max 332674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332674 Ave neighs/atom = 83.168500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070201196214, Press = 2.298268135436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13165.439 -13165.439 -13292.994 -13292.994 246.76421 246.76421 67461.626 67461.626 -665.29375 -665.29375 20000 -13162.719 -13162.719 -13293.552 -13293.552 253.10463 253.10463 67484.338 67484.338 -869.89919 -869.89919 Loop time of 267.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.333 hours/ns, 3.737 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 | 266.67 | 266.67 | 266.67 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.06 Output | 0.00017765 | 0.00017765 | 0.00017765 | 0.0 | 0.00 Modify | 0.67915 | 0.67915 | 0.67915 | 0.0 | 0.25 Other | | 0.09863 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332436.0 ave 332436 max 332436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332436 Ave neighs/atom = 83.109000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030645912706, Press = 0.319441635919195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13162.719 -13162.719 -13293.552 -13293.552 253.10463 253.10463 67484.338 67484.338 -869.89919 -869.89919 21000 -13164.706 -13164.706 -13296.891 -13296.891 255.72128 255.72128 67395.439 67395.439 -165.26308 -165.26308 Loop time of 272.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.317 ns/day, 75.607 hours/ns, 3.674 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 | 271.24 | 271.24 | 271.24 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.06 Output | 0.00017797 | 0.00017797 | 0.00017797 | 0.0 | 0.00 Modify | 0.69047 | 0.69047 | 0.69047 | 0.0 | 0.25 Other | | 0.09587 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332422.0 ave 332422 max 332422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332422 Ave neighs/atom = 83.105500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967979775599, Press = -0.326031881433593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13164.706 -13164.706 -13296.891 -13296.891 255.72128 255.72128 67395.439 67395.439 -165.26308 -165.26308 22000 -13158.576 -13158.576 -13292.781 -13292.781 259.62896 259.62896 67365.068 67365.068 546.3245 546.3245 Loop time of 271.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.318 ns/day, 75.499 hours/ns, 3.679 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 | 270.86 | 270.86 | 270.86 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.06 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.68913 | 0.68913 | 0.68913 | 0.0 | 0.25 Other | | 0.09519 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332620.0 ave 332620 max 332620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332620 Ave neighs/atom = 83.155000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043424212957, Press = 0.623719524805061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13158.576 -13158.576 -13292.781 -13292.781 259.62896 259.62896 67365.068 67365.068 546.3245 546.3245 23000 -13161.842 -13161.842 -13294.072 -13294.072 255.80879 255.80879 67412.076 67412.076 -113.54251 -113.54251 Loop time of 264.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.338 hours/ns, 3.788 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 | 263.11 | 263.11 | 263.11 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 0.05 Output | 0.00017872 | 0.00017872 | 0.00017872 | 0.0 | 0.00 Modify | 0.66471 | 0.66471 | 0.66471 | 0.0 | 0.25 Other | | 0.09697 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332700.0 ave 332700 max 332700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332700 Ave neighs/atom = 83.175000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.062299521047, Press = 2.06349880696402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13161.842 -13161.842 -13294.072 -13294.072 255.80879 255.80879 67412.076 67412.076 -113.54251 -113.54251 24000 -13165.326 -13165.326 -13295.381 -13295.381 251.60084 251.60084 67433.09 67433.09 -484.60364 -484.60364 Loop time of 264.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.493 hours/ns, 3.780 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 | 263.67 | 263.67 | 263.67 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14568 | 0.14568 | 0.14568 | 0.0 | 0.06 Output | 0.00019122 | 0.00019122 | 0.00019122 | 0.0 | 0.00 Modify | 0.66375 | 0.66375 | 0.66375 | 0.0 | 0.25 Other | | 0.09534 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332490.0 ave 332490 max 332490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332490 Ave neighs/atom = 83.122500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.981444061196, Press = 0.832552791676866 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13165.326 -13165.326 -13295.381 -13295.381 251.60084 251.60084 67433.09 67433.09 -484.60364 -484.60364 25000 -13162.058 -13162.058 -13292.749 -13292.749 252.82973 252.82973 67498.933 67498.933 -993.32577 -993.32577 Loop time of 264.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.556 hours/ns, 3.776 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 | 263.9 | 263.9 | 263.9 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14533 | 0.14533 | 0.14533 | 0.0 | 0.05 Output | 0.00017674 | 0.00017674 | 0.00017674 | 0.0 | 0.00 Modify | 0.66461 | 0.66461 | 0.66461 | 0.0 | 0.25 Other | | 0.09403 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332528.0 ave 332528 max 332528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332528 Ave neighs/atom = 83.132000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946317146537, Press = -0.279525911842075 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13162.058 -13162.058 -13292.749 -13292.749 252.82973 252.82973 67498.933 67498.933 -993.32577 -993.32577 26000 -13167.104 -13167.104 -13295.306 -13295.306 248.01595 248.01595 67399.008 67399.008 -112.95595 -112.95595 Loop time of 263.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.124 hours/ns, 3.799 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 | 262.35 | 262.35 | 262.35 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14271 | 0.14271 | 0.14271 | 0.0 | 0.05 Output | 0.00017753 | 0.00017753 | 0.00017753 | 0.0 | 0.00 Modify | 0.65992 | 0.65992 | 0.65992 | 0.0 | 0.25 Other | | 0.09658 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332238.0 ave 332238 max 332238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332238 Ave neighs/atom = 83.059500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880633532097, Press = -1.2761927094936 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13167.104 -13167.104 -13295.306 -13295.306 248.01595 248.01595 67399.008 67399.008 -112.95595 -112.95595 27000 -13163.5 -13163.5 -13294.249 -13294.249 252.9444 252.9444 67347.212 67347.212 587.59748 587.59748 Loop time of 263.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.121 hours/ns, 3.799 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 | 262.33 | 262.33 | 262.33 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.05 Output | 0.00017765 | 0.00017765 | 0.00017765 | 0.0 | 0.00 Modify | 0.66002 | 0.66002 | 0.66002 | 0.0 | 0.25 Other | | 0.09714 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332550.0 ave 332550 max 332550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332550 Ave neighs/atom = 83.137500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.853735614347, Press = -0.200758188845258 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13163.5 -13163.5 -13294.249 -13294.249 252.9444 252.9444 67347.212 67347.212 587.59748 587.59748 28000 -13159.68 -13159.68 -13293.641 -13293.641 259.15576 259.15576 67392.69 67392.69 196.75608 196.75608 Loop time of 262.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 73.003 hours/ns, 3.805 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 | 261.91 | 261.91 | 261.91 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1431 | 0.1431 | 0.1431 | 0.0 | 0.05 Output | 0.00022214 | 0.00022214 | 0.00022214 | 0.0 | 0.00 Modify | 0.66101 | 0.66101 | 0.66101 | 0.0 | 0.25 Other | | 0.09641 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332824.0 ave 332824 max 332824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332824 Ave neighs/atom = 83.206000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.847924364449, Press = 0.953658735139406 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13159.68 -13159.68 -13293.641 -13293.641 259.15576 259.15576 67392.69 67392.69 196.75608 196.75608 29000 -13164.134 -13164.134 -13296.152 -13296.152 255.39732 255.39732 67402.186 67402.186 -171.3923 -171.3923 Loop time of 262.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 72.875 hours/ns, 3.812 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.45 | 261.45 | 261.45 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14245 | 0.14245 | 0.14245 | 0.0 | 0.05 Output | 0.00017638 | 0.00017638 | 0.00017638 | 0.0 | 0.00 Modify | 0.66083 | 0.66083 | 0.66083 | 0.0 | 0.25 Other | | 0.09628 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332666.0 ave 332666 max 332666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332666 Ave neighs/atom = 83.166500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924602407223, Press = 1.11293551712008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13164.134 -13164.134 -13296.152 -13296.152 255.39732 255.39732 67402.186 67402.186 -171.3923 -171.3923 30000 -13162.556 -13162.556 -13291.978 -13291.978 250.37562 250.37562 67446.39 67446.39 -367.17685 -367.17685 Loop time of 263.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.068 hours/ns, 3.802 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 | 262.14 | 262.14 | 262.14 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.05 Output | 0.00017713 | 0.00017713 | 0.00017713 | 0.0 | 0.00 Modify | 0.66008 | 0.66008 | 0.66008 | 0.0 | 0.25 Other | | 0.09741 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332640.0 ave 332640 max 332640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332640 Ave neighs/atom = 83.160000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921811447547, Press = 0.762945774503887 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13162.556 -13162.556 -13291.978 -13291.978 250.37562 250.37562 67446.39 67446.39 -367.17685 -367.17685 31000 -13161.151 -13161.151 -13294.773 -13294.773 258.50072 258.50072 67505.213 67505.213 -1143.8795 -1143.8795 Loop time of 262.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 72.893 hours/ns, 3.811 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 | 261.51 | 261.51 | 261.51 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14382 | 0.14382 | 0.14382 | 0.0 | 0.05 Output | 0.00017589 | 0.00017589 | 0.00017589 | 0.0 | 0.00 Modify | 0.6596 | 0.6596 | 0.6596 | 0.0 | 0.25 Other | | 0.09788 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332238.0 ave 332238 max 332238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332238 Ave neighs/atom = 83.059500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931747002034, Press = -0.254875418585157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13161.151 -13161.151 -13294.773 -13294.773 258.50072 258.50072 67505.213 67505.213 -1143.8795 -1143.8795 32000 -13167.401 -13167.401 -13295.887 -13295.887 248.56575 248.56575 67359.615 67359.615 288.06455 288.06455 Loop time of 263.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.260 hours/ns, 3.792 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 | 262.83 | 262.83 | 262.83 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14481 | 0.14481 | 0.14481 | 0.0 | 0.05 Output | 0.00017684 | 0.00017684 | 0.00017684 | 0.0 | 0.00 Modify | 0.6621 | 0.6621 | 0.6621 | 0.0 | 0.25 Other | | 0.09693 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332350.0 ave 332350 max 332350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332350 Ave neighs/atom = 83.087500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927180827319, Press = -1.21356751950536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13167.401 -13167.401 -13295.887 -13295.887 248.56575 248.56575 67359.615 67359.615 288.06455 288.06455 33000 -13160.983 -13160.983 -13294.939 -13294.939 259.14607 259.14607 67350.94 67350.94 528.87816 528.87816 Loop time of 263.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.253 hours/ns, 3.792 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 | 262.81 | 262.81 | 262.81 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14356 | 0.14356 | 0.14356 | 0.0 | 0.05 Output | 0.00017711 | 0.00017711 | 0.00017711 | 0.0 | 0.00 Modify | 0.66227 | 0.66227 | 0.66227 | 0.0 | 0.25 Other | | 0.09668 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332640.0 ave 332640 max 332640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332640 Ave neighs/atom = 83.160000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90505656089, Press = 0.0895924477232553 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13160.983 -13160.983 -13294.939 -13294.939 259.14607 259.14607 67350.94 67350.94 528.87816 528.87816 34000 -13163.001 -13163.001 -13295.022 -13295.022 255.40265 255.40265 67325.397 67325.397 763.83641 763.83641 Loop time of 263.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.174 hours/ns, 3.796 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 | 262.52 | 262.52 | 262.52 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14368 | 0.14368 | 0.14368 | 0.0 | 0.05 Output | 0.0001783 | 0.0001783 | 0.0001783 | 0.0 | 0.00 Modify | 0.66493 | 0.66493 | 0.66493 | 0.0 | 0.25 Other | | 0.0966 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332790.0 ave 332790 max 332790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332790 Ave neighs/atom = 83.197500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926044553732, Press = 0.661230107727605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13163.001 -13163.001 -13295.022 -13295.022 255.40265 255.40265 67325.397 67325.397 763.83641 763.83641 35000 -13165.254 -13165.254 -13294.823 -13294.823 250.65971 250.65971 67378.683 67378.683 132.09145 132.09145 Loop time of 263.381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.161 hours/ns, 3.797 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 | 262.48 | 262.48 | 262.48 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 0.05 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.66435 | 0.66435 | 0.66435 | 0.0 | 0.25 Other | | 0.09686 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332864.0 ave 332864 max 332864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332864 Ave neighs/atom = 83.216000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.982790584339, Press = 1.68877161821781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13165.254 -13165.254 -13294.823 -13294.823 250.65971 250.65971 67378.683 67378.683 132.09145 132.09145 36000 -13162.604 -13162.604 -13293.215 -13293.215 252.67511 252.67511 67453.205 67453.205 -537.54719 -537.54719 Loop time of 263.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.217 hours/ns, 3.794 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 | 262.67 | 262.67 | 262.67 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 0.05 Output | 0.00017656 | 0.00017656 | 0.00017656 | 0.0 | 0.00 Modify | 0.66405 | 0.66405 | 0.66405 | 0.0 | 0.25 Other | | 0.09728 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332686.0 ave 332686 max 332686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332686 Ave neighs/atom = 83.171500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015867147361, Press = 0.671102715096872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13162.604 -13162.604 -13293.215 -13293.215 252.67511 252.67511 67453.205 67453.205 -537.54719 -537.54719 37000 -13161.508 -13161.508 -13293.247 -13293.247 254.85713 254.85713 67456.649 67456.649 -514.98277 -514.98277 Loop time of 263.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.095 hours/ns, 3.800 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 | 262.24 | 262.24 | 262.24 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1425 | 0.1425 | 0.1425 | 0.0 | 0.05 Output | 0.00017658 | 0.00017827 | 0.00017827 | 0.0 | 0.00 Modify | 0.66033 | 0.66033 | 0.66033 | 0.0 | 0.26 Other | | 0.09749 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331228.0 ave 331228 max 331228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331228 Ave neighs/atom = 82.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859284190822, Press = -0.56054821468531 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13095.558 -13095.558 -13257.735 -13257.735 313.74297 313.74297 67667.573 67667.573 474.76077 474.76077 38000 -13102.909 -13102.909 -13261.103 -13261.103 306.03817 306.03817 67665.249 67665.249 166.73374 166.73374 Loop time of 253.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.295 hours/ns, 3.952 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 | 252.16 | 252.16 | 252.16 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.06 Output | 0.00017804 | 0.00017804 | 0.00017804 | 0.0 | 0.00 Modify | 0.65941 | 0.65941 | 0.65941 | 0.0 | 0.26 Other | | 0.09749 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331196.0 ave 331196 max 331196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331196 Ave neighs/atom = 82.799000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858053286891, Press = -0.425240018164476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13102.909 -13102.909 -13261.103 -13261.103 306.03817 306.03817 67665.249 67665.249 166.73374 166.73374 39000 -13096.523 -13096.523 -13260.091 -13260.091 316.43355 316.43355 67712.715 67712.715 -182.01771 -182.01771 Loop time of 253.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.475 hours/ns, 3.942 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 | 252.81 | 252.81 | 252.81 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14312 | 0.14312 | 0.14312 | 0.0 | 0.06 Output | 0.0001767 | 0.0001767 | 0.0001767 | 0.0 | 0.00 Modify | 0.66184 | 0.66184 | 0.66184 | 0.0 | 0.26 Other | | 0.09777 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331322.0 ave 331322 max 331322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331322 Ave neighs/atom = 82.830500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.819067566023, Press = 0.443198195322829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13096.523 -13096.523 -13260.091 -13260.091 316.43355 316.43355 67712.715 67712.715 -182.01771 -182.01771 40000 -13098.809 -13098.809 -13262.597 -13262.597 316.85924 316.85924 67618.44 67618.44 630.20616 630.20616 Loop time of 253.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.400 hours/ns, 3.946 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 | 252.53 | 252.53 | 252.53 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14256 | 0.14256 | 0.14256 | 0.0 | 0.06 Output | 0.00017671 | 0.00017671 | 0.00017671 | 0.0 | 0.00 Modify | 0.66411 | 0.66411 | 0.66411 | 0.0 | 0.26 Other | | 0.09799 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331148.0 ave 331148 max 331148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331148 Ave neighs/atom = 82.787000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827685155026, Press = -0.431784502087097 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13098.809 -13098.809 -13262.597 -13262.597 316.85924 316.85924 67618.44 67618.44 630.20616 630.20616 41000 -13094.952 -13094.952 -13256.729 -13256.729 312.96835 312.96835 67864.075 67864.075 -1604.6832 -1604.6832 Loop time of 254.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.340 ns/day, 70.595 hours/ns, 3.935 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 | 253.18 | 253.18 | 253.18 | 0.0 | 99.62 Neigh | 0.053175 | 0.053175 | 0.053175 | 0.0 | 0.02 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 0.06 Output | 0.00051302 | 0.00051302 | 0.00051302 | 0.0 | 0.00 Modify | 0.66432 | 0.66432 | 0.66432 | 0.0 | 0.26 Other | | 0.09684 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330992.0 ave 330992 max 330992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330992 Ave neighs/atom = 82.748000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.868953753715, Press = -0.902099891480969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13094.952 -13094.952 -13256.729 -13256.729 312.96835 312.96835 67864.075 67864.075 -1604.6832 -1604.6832 42000 -13099.347 -13099.347 -13260.118 -13260.118 311.02299 311.02299 67664.567 67664.567 325.88184 325.88184 Loop time of 252.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.342 ns/day, 70.251 hours/ns, 3.954 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 | 252 | 252 | 252 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.06 Output | 0.00023101 | 0.00023101 | 0.00023101 | 0.0 | 0.00 Modify | 0.66526 | 0.66526 | 0.66526 | 0.0 | 0.26 Other | | 0.09634 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330734.0 ave 330734 max 330734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330734 Ave neighs/atom = 82.683500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899873122938, Press = 1.10850706318266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13099.347 -13099.347 -13260.118 -13260.118 311.02299 311.02299 67664.567 67664.567 325.88184 325.88184 43000 -13094.411 -13094.411 -13257.525 -13257.525 315.55533 315.55533 67651.382 67651.382 765.70606 765.70606 Loop time of 252.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.342 ns/day, 70.244 hours/ns, 3.954 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 | 251.97 | 251.97 | 251.97 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1436 | 0.1436 | 0.1436 | 0.0 | 0.06 Output | 0.00017778 | 0.00017778 | 0.00017778 | 0.0 | 0.00 Modify | 0.66451 | 0.66451 | 0.66451 | 0.0 | 0.26 Other | | 0.09694 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331348.0 ave 331348 max 331348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331348 Ave neighs/atom = 82.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961332487375, Press = -0.230894071223554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13094.411 -13094.411 -13257.525 -13257.525 315.55533 315.55533 67651.382 67651.382 765.70606 765.70606 44000 -13100.391 -13100.391 -13262.037 -13262.037 312.71553 312.71553 67722.695 67722.695 -497.65439 -497.65439 Loop time of 252.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.342 ns/day, 70.194 hours/ns, 3.957 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 | 251.79 | 251.79 | 251.79 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14347 | 0.14347 | 0.14347 | 0.0 | 0.06 Output | 0.000178 | 0.000178 | 0.000178 | 0.0 | 0.00 Modify | 0.66339 | 0.66339 | 0.66339 | 0.0 | 0.26 Other | | 0.09721 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331412.0 ave 331412 max 331412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331412 Ave neighs/atom = 82.853000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997971722878, Press = -0.56733867357806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13100.391 -13100.391 -13262.037 -13262.037 312.71553 312.71553 67722.695 67722.695 -497.65439 -497.65439 45000 -13097.182 -13097.182 -13259.591 -13259.591 314.19038 314.19038 67678.226 67678.226 224.41348 224.41348 Loop time of 253.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.343 hours/ns, 3.949 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 | 252.33 | 252.33 | 252.33 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1428 | 0.1428 | 0.1428 | 0.0 | 0.06 Output | 0.00022943 | 0.00022943 | 0.00022943 | 0.0 | 0.00 Modify | 0.66132 | 0.66132 | 0.66132 | 0.0 | 0.26 Other | | 0.09626 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331186.0 ave 331186 max 331186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331186 Ave neighs/atom = 82.796500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.995414415181, Press = 0.893469103659993 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13097.182 -13097.182 -13259.591 -13259.591 314.19038 314.19038 67678.226 67678.226 224.41348 224.41348 46000 -13098.385 -13098.385 -13260.094 -13260.094 312.83803 312.83803 67662.165 67662.165 376.56127 376.56127 Loop time of 253.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.348 hours/ns, 3.949 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 | 252.35 | 252.35 | 252.35 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.06 Output | 0.00022234 | 0.00022234 | 0.00022234 | 0.0 | 0.00 Modify | 0.66151 | 0.66151 | 0.66151 | 0.0 | 0.26 Other | | 0.09804 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331236.0 ave 331236 max 331236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331236 Ave neighs/atom = 82.809000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011440955369, Press = -0.932795543254204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13098.385 -13098.385 -13260.094 -13260.094 312.83803 312.83803 67662.165 67662.165 376.56127 376.56127 47000 -13101.131 -13101.131 -13262.4 -13262.4 311.98533 311.98533 67793.739 67793.739 -1291.1929 -1291.1929 Loop time of 253.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.283 hours/ns, 3.952 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 | 252.12 | 252.12 | 252.12 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1423 | 0.1423 | 0.1423 | 0.0 | 0.06 Output | 0.000178 | 0.000178 | 0.000178 | 0.0 | 0.00 Modify | 0.66077 | 0.66077 | 0.66077 | 0.0 | 0.26 Other | | 0.09655 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331516.0 ave 331516 max 331516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331516 Ave neighs/atom = 82.879000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033794166981, Press = 0.24602051530535 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13101.131 -13101.131 -13262.4 -13262.4 311.98533 311.98533 67793.739 67793.739 -1291.1929 -1291.1929 48000 -13091.418 -13091.418 -13257.635 -13257.635 321.55834 321.55834 67604.783 67604.783 1272.4895 1272.4895 Loop time of 252.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.342 ns/day, 70.087 hours/ns, 3.963 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 | 251.41 | 251.41 | 251.41 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14116 | 0.14116 | 0.14116 | 0.0 | 0.06 Output | 0.00017557 | 0.00017557 | 0.00017557 | 0.0 | 0.00 Modify | 0.66205 | 0.66205 | 0.66205 | 0.0 | 0.26 Other | | 0.09602 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330880.0 ave 330880 max 330880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330880 Ave neighs/atom = 82.720000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.077251718244, Press = 0.823879372220121 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13091.418 -13091.418 -13257.635 -13257.635 321.55834 321.55834 67604.783 67604.783 1272.4895 1272.4895 49000 -13100.297 -13100.297 -13258.627 -13258.627 306.30041 306.30041 67693.138 67693.138 44.065207 44.065207 Loop time of 252.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.342 ns/day, 70.123 hours/ns, 3.961 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 | 251.54 | 251.54 | 251.54 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14256 | 0.14256 | 0.14256 | 0.0 | 0.06 Output | 0.00017747 | 0.00017747 | 0.00017747 | 0.0 | 0.00 Modify | 0.66097 | 0.66097 | 0.66097 | 0.0 | 0.26 Other | | 0.09686 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331500.0 ave 331500 max 331500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331500 Ave neighs/atom = 82.875000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122833412991, Press = -0.58796713830353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13100.297 -13100.297 -13258.627 -13258.627 306.30041 306.30041 67693.138 67693.138 44.065207 44.065207 50000 -13098.587 -13098.587 -13258.36 -13258.36 309.09153 309.09153 67723.9 67723.9 -182.62229 -182.62229 Loop time of 252.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.342 ns/day, 70.226 hours/ns, 3.955 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 | 251.91 | 251.91 | 251.91 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.06 Output | 0.00017845 | 0.00017845 | 0.00017845 | 0.0 | 0.00 Modify | 0.66068 | 0.66068 | 0.66068 | 0.0 | 0.26 Other | | 0.09716 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331212.0 ave 331212 max 331212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331212 Ave neighs/atom = 82.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097592872386, Press = 0.232646733001363 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13098.587 -13098.587 -13258.36 -13258.36 309.09153 309.09153 67723.9 67723.9 -182.62229 -182.62229 51000 -13102.679 -13102.679 -13263.053 -13263.053 310.25496 310.25496 67647.065 67647.065 261.40521 261.40521 Loop time of 252.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.342 ns/day, 70.250 hours/ns, 3.954 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 | 252 | 252 | 252 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14294 | 0.14294 | 0.14294 | 0.0 | 0.06 Output | 0.00017624 | 0.00017624 | 0.00017624 | 0.0 | 0.00 Modify | 0.66224 | 0.66224 | 0.66224 | 0.0 | 0.26 Other | | 0.09669 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331244.0 ave 331244 max 331244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331244 Ave neighs/atom = 82.811000 Neighbor list builds = 0 Dangerous builds = 0 67690.9763925639 LAMMPS calculation completed