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 = 5.4310000 5.4310000 5.4310000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.310000 54.310000 54.310000) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.310000 54.310000 54.310000) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160191.478143953 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_430846853065_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36778.255 -36778.255 -37040 -37040 253.15 253.15 160191.48 160191.48 1745.2499 1745.2499 1000 -36493.424 -36493.424 -36755.498 -36755.498 253.4686 253.4686 161734.62 161734.62 -667.97591 -667.97591 Loop time of 140.392 on 1 procs for 1000 steps with 8000 atoms Performance: 0.615 ns/day, 38.998 hours/ns, 7.123 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 | 138.47 | 138.47 | 138.47 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2347 | 0.2347 | 0.2347 | 0.0 | 0.17 Output | 0.00036323 | 0.00036323 | 0.00036323 | 0.0 | 0.00 Modify | 1.505 | 1.505 | 1.505 | 0.0 | 1.07 Other | | 0.1772 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36493.424 -36493.424 -36755.498 -36755.498 253.4686 253.4686 161734.62 161734.62 -667.97591 -667.97591 2000 -36520.33 -36520.33 -36771.92 -36771.92 243.32846 243.32846 161468.53 161468.53 482.43916 482.43916 Loop time of 147.339 on 1 procs for 1000 steps with 8000 atoms Performance: 0.586 ns/day, 40.927 hours/ns, 6.787 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 | 145.28 | 145.28 | 145.28 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.239 | 0.239 | 0.239 | 0.0 | 0.16 Output | 0.00026437 | 0.00026437 | 0.00026437 | 0.0 | 0.00 Modify | 1.6309 | 1.6309 | 1.6309 | 0.0 | 1.11 Other | | 0.1879 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 350712.0 ave 350712 max 350712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350712 Ave neighs/atom = 43.839000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36520.33 -36520.33 -36771.92 -36771.92 243.32846 243.32846 161468.53 161468.53 482.43916 482.43916 3000 -36507.048 -36507.048 -36770.595 -36770.595 254.89363 254.89363 161581.35 161581.35 -119.71303 -119.71303 Loop time of 132.533 on 1 procs for 1000 steps with 8000 atoms Performance: 0.652 ns/day, 36.815 hours/ns, 7.545 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.75 | 130.75 | 130.75 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21415 | 0.21415 | 0.21415 | 0.0 | 0.16 Output | 0.00025881 | 0.00025881 | 0.00025881 | 0.0 | 0.00 Modify | 1.3981 | 1.3981 | 1.3981 | 0.0 | 1.05 Other | | 0.1702 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 352638.0 ave 352638 max 352638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352638 Ave neighs/atom = 44.079750 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEnEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36336.496 -36336.496 -36691.355 -36691.355 343.20685 343.20685 161967.86 161967.86 40.586481 40.586481 4000 -36346.08 -36346.08 -36683.398 -36683.398 326.24166 326.24166 162004.3 162004.3 -164.09317 -164.09317 Loop time of 153.686 on 1 procs for 1000 steps with 8000 atoms Performance: 0.562 ns/day, 42.691 hours/ns, 6.507 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 | 151.64 | 151.64 | 151.64 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23488 | 0.23488 | 0.23488 | 0.0 | 0.15 Output | 0.00026179 | 0.00026179 | 0.00026179 | 0.0 | 0.00 Modify | 1.6215 | 1.6215 | 1.6215 | 0.0 | 1.06 Other | | 0.1846 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 346992.0 ave 346992 max 346992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346992 Ave neighs/atom = 43.374000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36346.08 -36346.08 -36683.398 -36683.398 326.24166 326.24166 162004.3 162004.3 -164.09317 -164.09317 5000 -36345.309 -36345.309 -36691.791 -36691.791 335.10469 335.10469 161951.43 161951.43 21.095529 21.095529 Loop time of 154.002 on 1 procs for 1000 steps with 8000 atoms Performance: 0.561 ns/day, 42.778 hours/ns, 6.493 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 | 151.96 | 151.96 | 151.96 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2361 | 0.2361 | 0.2361 | 0.0 | 0.15 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 1.6233 | 1.6233 | 1.6233 | 0.0 | 1.05 Other | | 0.1849 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 346540.0 ave 346540 max 346540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346540 Ave neighs/atom = 43.317500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.892794157097, Press = 131.914526164144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36345.309 -36345.309 -36691.791 -36691.791 335.10469 335.10469 161951.43 161951.43 21.095529 21.095529 6000 -36341.003 -36341.003 -36685.583 -36685.583 333.26495 333.26495 161923.95 161923.95 289.50746 289.50746 Loop time of 150.221 on 1 procs for 1000 steps with 8000 atoms Performance: 0.575 ns/day, 41.728 hours/ns, 6.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.2 | 148.2 | 148.2 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23463 | 0.23463 | 0.23463 | 0.0 | 0.16 Output | 0.00022987 | 0.00022987 | 0.00022987 | 0.0 | 0.00 Modify | 1.6093 | 1.6093 | 1.6093 | 0.0 | 1.07 Other | | 0.1812 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 347018.0 ave 347018 max 347018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347018 Ave neighs/atom = 43.377250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.664293594208, Press = -8.94992311305047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36341.003 -36341.003 -36685.583 -36685.583 333.26495 333.26495 161923.95 161923.95 289.50746 289.50746 7000 -36349.284 -36349.284 -36682.239 -36682.239 322.02178 322.02178 162159.73 162159.73 -1102.6209 -1102.6209 Loop time of 153.789 on 1 procs for 1000 steps with 8000 atoms Performance: 0.562 ns/day, 42.719 hours/ns, 6.502 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 | 151.71 | 151.71 | 151.71 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23593 | 0.23593 | 0.23593 | 0.0 | 0.15 Output | 0.00023285 | 0.00023285 | 0.00023285 | 0.0 | 0.00 Modify | 1.6608 | 1.6608 | 1.6608 | 0.0 | 1.08 Other | | 0.1849 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 346552.0 ave 346552 max 346552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346552 Ave neighs/atom = 43.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119567516053, Press = 5.1971441263314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36349.284 -36349.284 -36682.239 -36682.239 322.02178 322.02178 162159.73 162159.73 -1102.6209 -1102.6209 8000 -36339.511 -36339.511 -36681.859 -36681.859 331.10674 331.10674 161858.92 161858.92 772.61689 772.61689 Loop time of 150.711 on 1 procs for 1000 steps with 8000 atoms Performance: 0.573 ns/day, 41.864 hours/ns, 6.635 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 | 148.69 | 148.69 | 148.69 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23175 | 0.23175 | 0.23175 | 0.0 | 0.15 Output | 0.00023364 | 0.00023364 | 0.00023364 | 0.0 | 0.00 Modify | 1.6106 | 1.6106 | 1.6106 | 0.0 | 1.07 Other | | 0.1818 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 345366.0 ave 345366 max 345366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345366 Ave neighs/atom = 43.170750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08838804376, Press = 7.95070434180615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36339.511 -36339.511 -36681.859 -36681.859 331.10674 331.10674 161858.92 161858.92 772.61689 772.61689 9000 -36348.892 -36348.892 -36685.24 -36685.24 325.30289 325.30289 161960.52 161960.52 33.756951 33.756951 Loop time of 133.921 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.200 hours/ns, 7.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.21 | 132.21 | 132.21 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21088 | 0.21088 | 0.21088 | 0.0 | 0.16 Output | 0.00023446 | 0.00023446 | 0.00023446 | 0.0 | 0.00 Modify | 1.3348 | 1.3348 | 1.3348 | 0.0 | 1.00 Other | | 0.1602 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 346860.0 ave 346860 max 346860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346860 Ave neighs/atom = 43.357500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.098603171403, Press = -1.64762172919921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36348.892 -36348.892 -36685.24 -36685.24 325.30289 325.30289 161960.52 161960.52 33.756951 33.756951 10000 -36341.865 -36341.865 -36688.649 -36688.649 335.39695 335.39695 162024.39 162024.39 -350.34102 -350.34102 Loop time of 134.374 on 1 procs for 1000 steps with 8000 atoms Performance: 0.643 ns/day, 37.326 hours/ns, 7.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.66 | 132.66 | 132.66 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2139 | 0.2139 | 0.2139 | 0.0 | 0.16 Output | 0.00028297 | 0.00028297 | 0.00028297 | 0.0 | 0.00 Modify | 1.3392 | 1.3392 | 1.3392 | 0.0 | 1.00 Other | | 0.1591 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 346814.0 ave 346814 max 346814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346814 Ave neighs/atom = 43.351750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144356164807, Press = 2.47358558464798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36341.865 -36341.865 -36688.649 -36688.649 335.39695 335.39695 162024.39 162024.39 -350.34102 -350.34102 11000 -36340.161 -36340.161 -36691.697 -36691.697 339.99289 339.99289 161913 161913 349.21277 349.21277 Loop time of 134.264 on 1 procs for 1000 steps with 8000 atoms Performance: 0.644 ns/day, 37.295 hours/ns, 7.448 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.55 | 132.55 | 132.55 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21448 | 0.21448 | 0.21448 | 0.0 | 0.16 Output | 0.00027677 | 0.00027677 | 0.00027677 | 0.0 | 0.00 Modify | 1.3362 | 1.3362 | 1.3362 | 0.0 | 1.00 Other | | 0.1598 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 346438.0 ave 346438 max 346438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346438 Ave neighs/atom = 43.304750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.131979961865, Press = 1.78114495804241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36340.161 -36340.161 -36691.697 -36691.697 339.99289 339.99289 161913 161913 349.21277 349.21277 12000 -36347.976 -36347.976 -36689.598 -36689.598 330.40375 330.40375 162053.23 162053.23 -533.63272 -533.63272 Loop time of 144.618 on 1 procs for 1000 steps with 8000 atoms Performance: 0.597 ns/day, 40.172 hours/ns, 6.915 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 | 142.7 | 142.7 | 142.7 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22926 | 0.22926 | 0.22926 | 0.0 | 0.16 Output | 0.00023457 | 0.00023457 | 0.00023457 | 0.0 | 0.00 Modify | 1.5162 | 1.5162 | 1.5162 | 0.0 | 1.05 Other | | 0.1732 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 346904.0 ave 346904 max 346904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346904 Ave neighs/atom = 43.363000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272307440992, Press = -1.73348657316295 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36347.976 -36347.976 -36689.598 -36689.598 330.40375 330.40375 162053.23 162053.23 -533.63272 -533.63272 13000 -36345.988 -36345.988 -36697.091 -36697.091 339.57436 339.57436 161997.08 161997.08 -236.46701 -236.46701 Loop time of 134.529 on 1 procs for 1000 steps with 8000 atoms Performance: 0.642 ns/day, 37.369 hours/ns, 7.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.81 | 132.81 | 132.81 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21371 | 0.21371 | 0.21371 | 0.0 | 0.16 Output | 0.00023276 | 0.00023276 | 0.00023276 | 0.0 | 0.00 Modify | 1.3449 | 1.3449 | 1.3449 | 0.0 | 1.00 Other | | 0.1609 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 346586.0 ave 346586 max 346586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346586 Ave neighs/atom = 43.323250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24716894876, Press = 5.15823446742789 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36345.988 -36345.988 -36697.091 -36697.091 339.57436 339.57436 161997.08 161997.08 -236.46701 -236.46701 14000 -36342.985 -36342.985 -36690.552 -36690.552 336.15422 336.15422 161853.75 161853.75 689.19514 689.19514 Loop time of 133.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.131 hours/ns, 7.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.96 | 131.96 | 131.96 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21241 | 0.21241 | 0.21241 | 0.0 | 0.16 Output | 0.00022725 | 0.00022725 | 0.00022725 | 0.0 | 0.00 Modify | 1.3349 | 1.3349 | 1.3349 | 0.0 | 1.00 Other | | 0.1603 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 346960.0 ave 346960 max 346960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346960 Ave neighs/atom = 43.370000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.118485112794, Press = -0.372569379084631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36342.985 -36342.985 -36690.552 -36690.552 336.15422 336.15422 161853.75 161853.75 689.19514 689.19514 15000 -36344.658 -36344.658 -36686.266 -36686.266 330.39038 330.39038 162075.64 162075.64 -576.85174 -576.85174 Loop time of 132.764 on 1 procs for 1000 steps with 8000 atoms Performance: 0.654 hours/ns, 8.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.34 | 122.34 | 122.34 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20931 | 0.20931 | 0.20931 | 0.0 | 0.17 Output | 0.00022848 | 0.00022848 | 0.00022848 | 0.0 | 0.00 Modify | 1.3254 | 1.3254 | 1.3254 | 0.0 | 1.07 Other | | 0.1616 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 349066.0 ave 349066 max 349066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349066 Ave neighs/atom = 43.633250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033722978654, Press = 1.01256913174205 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36428.471 -36428.471 -36730.516 -36730.516 292.12733 292.12733 161756.69 161756.69 39.110123 39.110123 16000 -36437.779 -36437.779 -36732.73 -36732.73 285.26499 285.26499 161731.34 161731.34 37.093454 37.093454 Loop time of 123.272 on 1 procs for 1000 steps with 8000 atoms Performance: 0.701 ns/day, 34.242 hours/ns, 8.112 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.58 | 121.58 | 121.58 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20767 | 0.20767 | 0.20767 | 0.0 | 0.17 Output | 0.00023229 | 0.00023229 | 0.00023229 | 0.0 | 0.00 Modify | 1.3244 | 1.3244 | 1.3244 | 0.0 | 1.07 Other | | 0.161 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 349094.0 ave 349094 max 349094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349094 Ave neighs/atom = 43.636750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960163109962, Press = 0.703135667775799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36437.779 -36437.779 -36732.73 -36732.73 285.26499 285.26499 161731.34 161731.34 37.093454 37.093454 17000 -36428.831 -36428.831 -36735.663 -36735.663 296.75683 296.75683 161743.07 161743.07 37.133832 37.133832 Loop time of 122.112 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.920 hours/ns, 8.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.43 | 120.43 | 120.43 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20565 | 0.20565 | 0.20565 | 0.0 | 0.17 Output | 0.00027998 | 0.00027998 | 0.00027998 | 0.0 | 0.00 Modify | 1.316 | 1.316 | 1.316 | 0.0 | 1.08 Other | | 0.1601 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 349376.0 ave 349376 max 349376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349376 Ave neighs/atom = 43.672000 Neighbor list builds = 0 Dangerous builds = 0 161754.119428126 LAMMPS calculation completed