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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66167.2528701086 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_478967255435_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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66167.253 66167.253 2112.3489 2112.3489 1000 -13165.003 -13165.003 -13304.861 -13304.861 270.56639 270.56639 67229.44 67229.44 -248.9561 -248.9561 Loop time of 394.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.582 hours/ns, 2.535 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 | 393.59 | 393.59 | 393.59 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14731 | 0.14731 | 0.14731 | 0.0 | 0.04 Output | 0.00022773 | 0.00022773 | 0.00022773 | 0.0 | 0.00 Modify | 0.66172 | 0.66172 | 0.66172 | 0.0 | 0.17 Other | | 0.0977 | | | 0.02 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13165.003 -13165.003 -13304.861 -13304.861 270.56639 270.56639 67229.44 67229.44 -248.9561 -248.9561 2000 -13178.94 -13178.94 -13304.54 -13304.54 242.9808 242.9808 67203.139 67203.139 -180.66834 -180.66834 Loop time of 405.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.653 hours/ns, 2.466 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 | 404.67 | 404.67 | 404.67 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14558 | 0.14558 | 0.14558 | 0.0 | 0.04 Output | 0.00025669 | 0.00025669 | 0.00025669 | 0.0 | 0.00 Modify | 0.64365 | 0.64365 | 0.64365 | 0.0 | 0.16 Other | | 0.09535 | | | 0.02 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: 323346.0 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 80.836500 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13178.94 -13178.94 -13304.54 -13304.54 242.9808 242.9808 67203.139 67203.139 -180.66834 -180.66834 3000 -13170.651 -13170.651 -13301.179 -13301.179 252.51631 252.51631 67202.708 67202.708 22.7077 22.7077 Loop time of 434.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.588 hours/ns, 2.304 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 | 433.15 | 433.15 | 433.15 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.04 Output | 0.00028278 | 0.00028278 | 0.00028278 | 0.0 | 0.00 Modify | 0.71579 | 0.71579 | 0.71579 | 0.0 | 0.16 Other | | 0.1007 | | | 0.02 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: 323516.0 ave 323516 max 323516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323516 Ave neighs/atom = 80.879000 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13170.651 -13170.651 -13301.179 -13301.179 252.51631 252.51631 67202.708 67202.708 22.7077 22.7077 4000 -13175.94 -13175.94 -13307.218 -13307.218 253.96614 253.96614 67165.92 67165.92 120.22717 120.22717 Loop time of 469.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.475 hours/ns, 2.129 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 | 468.65 | 468.65 | 468.65 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.03 Output | 0.00026814 | 0.00026814 | 0.00026814 | 0.0 | 0.00 Modify | 0.79438 | 0.79438 | 0.79438 | 0.0 | 0.17 Other | | 0.1062 | | | 0.02 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: 323516.0 ave 323516 max 323516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323516 Ave neighs/atom = 80.879000 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13175.94 -13175.94 -13307.218 -13307.218 253.96614 253.96614 67165.92 67165.92 120.22717 120.22717 5000 -13174.463 -13174.463 -13304.889 -13304.889 252.31835 252.31835 67168.131 67168.131 230.67091 230.67091 Loop time of 424.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.836 hours/ns, 2.357 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 | 423.27 | 423.27 | 423.27 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14802 | 0.14802 | 0.14802 | 0.0 | 0.03 Output | 0.00017684 | 0.00017684 | 0.00017684 | 0.0 | 0.00 Modify | 0.68874 | 0.68874 | 0.68874 | 0.0 | 0.16 Other | | 0.09965 | | | 0.02 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: 323560.0 ave 323560 max 323560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323560 Ave neighs/atom = 80.890000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.807029264916, Press = 249.422510493003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13174.463 -13174.463 -13304.889 -13304.889 252.31835 252.31835 67168.131 67168.131 230.67091 230.67091 6000 -13171.919 -13171.919 -13304.425 -13304.425 256.34283 256.34283 67295.121 67295.121 -1156.3756 -1156.3756 Loop time of 411.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.235 hours/ns, 2.432 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 | 410.32 | 410.32 | 410.32 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14783 | 0.14783 | 0.14783 | 0.0 | 0.04 Output | 0.00017722 | 0.00017722 | 0.00017722 | 0.0 | 0.00 Modify | 0.68011 | 0.68011 | 0.68011 | 0.0 | 0.17 Other | | 0.09666 | | | 0.02 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: 323626.0 ave 323626 max 323626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323626 Ave neighs/atom = 80.906500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.748104036059, Press = 22.0991119688879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13171.919 -13171.919 -13304.425 -13304.425 256.34283 256.34283 67295.121 67295.121 -1156.3756 -1156.3756 7000 -13175.972 -13175.972 -13304.809 -13304.809 249.24484 249.24484 67225.233 67225.233 -491.66293 -491.66293 Loop time of 405.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.695 hours/ns, 2.465 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 | 404.8 | 404.8 | 404.8 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14589 | 0.14589 | 0.14589 | 0.0 | 0.04 Output | 0.00021944 | 0.00021944 | 0.00021944 | 0.0 | 0.00 Modify | 0.66445 | 0.66445 | 0.66445 | 0.0 | 0.16 Other | | 0.09409 | | | 0.02 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: 323120.0 ave 323120 max 323120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323120 Ave neighs/atom = 80.780000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.078730220087, Press = -12.9995999274944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13175.972 -13175.972 -13304.809 -13304.809 249.24484 249.24484 67225.233 67225.233 -491.66293 -491.66293 8000 -13171.558 -13171.558 -13302.198 -13302.198 252.73236 252.73236 67123.274 67123.274 919.07703 919.07703 Loop time of 404.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.458 hours/ns, 2.470 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 | 403.95 | 403.95 | 403.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14615 | 0.14615 | 0.14615 | 0.0 | 0.04 Output | 0.00022828 | 0.00022828 | 0.00022828 | 0.0 | 0.00 Modify | 0.66478 | 0.66478 | 0.66478 | 0.0 | 0.16 Other | | 0.0933 | | | 0.02 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: 323442.0 ave 323442 max 323442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323442 Ave neighs/atom = 80.860500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.089213678288, Press = 1.48647851031244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13171.558 -13171.558 -13302.198 -13302.198 252.73236 252.73236 67123.274 67123.274 919.07703 919.07703 9000 -13172.873 -13172.873 -13304.654 -13304.654 254.93958 254.93958 67182.792 67182.792 129.19768 129.19768 Loop time of 405.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.626 hours/ns, 2.466 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 | 404.55 | 404.55 | 404.55 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14587 | 0.14587 | 0.14587 | 0.0 | 0.04 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.6613 | 0.6613 | 0.6613 | 0.0 | 0.16 Other | | 0.09438 | | | 0.02 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: 323632.0 ave 323632 max 323632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323632 Ave neighs/atom = 80.908000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.194110729401, Press = 6.99770545374935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13172.873 -13172.873 -13304.654 -13304.654 254.93958 254.93958 67182.792 67182.792 129.19768 129.19768 10000 -13173.704 -13173.704 -13303.68 -13303.68 251.44882 251.44882 67210.722 67210.722 -209.62257 -209.62257 Loop time of 405.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.577 hours/ns, 2.467 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 | 404.38 | 404.38 | 404.38 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.04 Output | 0.00022024 | 0.00022024 | 0.00022024 | 0.0 | 0.00 Modify | 0.6623 | 0.6623 | 0.6623 | 0.0 | 0.16 Other | | 0.09406 | | | 0.02 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: 323462.0 ave 323462 max 323462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323462 Ave neighs/atom = 80.865500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215609570342, Press = 2.80003435883515 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -13173.704 -13173.704 -13303.68 -13303.68 251.44882 251.44882 67210.722 67210.722 -209.62257 -209.62257 11000 -13175.591 -13175.591 -13305.858 -13305.858 252.00945 252.00945 67186.32 67186.32 -29.599371 -29.599371 Loop time of 421.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.163 hours/ns, 2.371 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 | 420.84 | 420.84 | 420.84 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.04 Output | 0.0001767 | 0.0001767 | 0.0001767 | 0.0 | 0.00 Modify | 0.69869 | 0.69869 | 0.69869 | 0.0 | 0.17 Other | | 0.09703 | | | 0.02 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: 323150.0 ave 323150 max 323150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323150 Ave neighs/atom = 80.787500 Neighbor list builds = 0 Dangerous builds = 0 67190.6031015723 LAMMPS calculation completed