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 = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66167.2499448559 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_876687166519_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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 66167.25 66167.25 2112.3779 2112.3779 1000 -13164.997 -13164.997 -13304.857 -13304.857 270.56911 270.56911 67229.514 67229.514 -248.91816 -248.91816 Loop time of 356.707 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.085 hours/ns, 2.803 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 | 355.76 | 355.76 | 355.76 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.04 Output | 0.00027746 | 0.00027746 | 0.00027746 | 0.0 | 0.00 Modify | 0.69843 | 0.69843 | 0.69843 | 0.0 | 0.20 Other | | 0.09945 | | | 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: 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13164.997 -13164.997 -13304.857 -13304.857 270.56911 270.56911 67229.514 67229.514 -248.91816 -248.91816 2000 -13178.939 -13178.939 -13304.547 -13304.547 242.99681 242.99681 67203.068 67203.068 -179.80604 -179.80604 Loop time of 369.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.569 hours/ns, 2.708 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 | 368.26 | 368.26 | 368.26 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15682 | 0.15682 | 0.15682 | 0.0 | 0.04 Output | 0.00022798 | 0.00022798 | 0.00022798 | 0.0 | 0.00 Modify | 0.72851 | 0.72851 | 0.72851 | 0.0 | 0.20 Other | | 0.102 | | | 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: 285144.0 ave 285144 max 285144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285144 Ave neighs/atom = 71.286000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13178.939 -13178.939 -13304.547 -13304.547 242.99681 242.99681 67203.068 67203.068 -179.80604 -179.80604 3000 -13170.641 -13170.641 -13301.161 -13301.161 252.50053 252.50053 67202.924 67202.924 22.307295 22.307295 Loop time of 386.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.367 hours/ns, 2.587 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 | 385.46 | 385.46 | 385.46 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.04 Output | 0.00026391 | 0.00026391 | 0.00026391 | 0.0 | 0.00 Modify | 0.79318 | 0.79318 | 0.79318 | 0.0 | 0.21 Other | | 0.1078 | | | 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: 285140.0 ave 285140 max 285140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285140 Ave neighs/atom = 71.285000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13170.641 -13170.641 -13301.161 -13301.161 252.50053 252.50053 67202.924 67202.924 22.307295 22.307295 4000 -13175.942 -13175.942 -13307.203 -13307.203 253.93378 253.93378 67165.91 67165.91 121.7167 121.7167 Loop time of 362.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.746 hours/ns, 2.757 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 | 361.71 | 361.71 | 361.71 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.04 Output | 0.00021895 | 0.00021895 | 0.00021895 | 0.0 | 0.00 Modify | 0.72144 | 0.72144 | 0.72144 | 0.0 | 0.20 Other | | 0.1017 | | | 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: 284526.0 ave 284526 max 284526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284526 Ave neighs/atom = 71.131500 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13175.942 -13175.942 -13307.203 -13307.203 253.93378 253.93378 67165.91 67165.91 121.7167 121.7167 5000 -13174.451 -13174.451 -13304.893 -13304.893 252.34761 252.34761 67167.609 67167.609 237.72157 237.72157 Loop time of 339.188 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.219 hours/ns, 2.948 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 | 338.31 | 338.31 | 338.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14421 | 0.14421 | 0.14421 | 0.0 | 0.04 Output | 0.00018062 | 0.00018062 | 0.00018062 | 0.0 | 0.00 Modify | 0.64101 | 0.64101 | 0.64101 | 0.0 | 0.19 Other | | 0.09695 | | | 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: 285512.0 ave 285512 max 285512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285512 Ave neighs/atom = 71.378000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.814740152505, Press = 250.018352147907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13174.451 -13174.451 -13304.893 -13304.893 252.34761 252.34761 67167.609 67167.609 237.72157 237.72157 6000 -13171.924 -13171.924 -13304.405 -13304.405 256.29347 256.29347 67295.16 67295.16 -1154.9246 -1154.9246 Loop time of 349.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.128 hours/ns, 2.860 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 | 348.72 | 348.72 | 348.72 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.04 Output | 0.00021612 | 0.00021612 | 0.00021612 | 0.0 | 0.00 Modify | 0.69433 | 0.69433 | 0.69433 | 0.0 | 0.20 Other | | 0.09829 | | | 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: 285484.0 ave 285484 max 285484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285484 Ave neighs/atom = 71.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.748285321435, Press = 22.5998837283868 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13171.924 -13171.924 -13304.405 -13304.405 256.29347 256.29347 67295.16 67295.16 -1154.9246 -1154.9246 7000 -13175.966 -13175.966 -13304.793 -13304.793 249.22458 249.22458 67227.009 67227.009 -510.23549 -510.23549 Loop time of 339.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.174 hours/ns, 2.950 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 | 338.12 | 338.12 | 338.12 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14632 | 0.14632 | 0.14632 | 0.0 | 0.04 Output | 0.00017771 | 0.00017771 | 0.00017771 | 0.0 | 0.00 Modify | 0.66086 | 0.66086 | 0.66086 | 0.0 | 0.19 Other | | 0.09591 | | | 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: 284628.0 ave 284628 max 284628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284628 Ave neighs/atom = 71.157000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079265261287, Press = -12.8382501765382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13175.966 -13175.966 -13304.793 -13304.793 249.22458 249.22458 67227.009 67227.009 -510.23549 -510.23549 8000 -13171.546 -13171.546 -13302.182 -13302.182 252.72309 252.72309 67124.356 67124.356 907.94088 907.94088 Loop time of 338.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.067 hours/ns, 2.953 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 | 337.74 | 337.74 | 337.74 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 0.04 Output | 0.00018168 | 0.00018168 | 0.00018168 | 0.0 | 0.00 Modify | 0.66309 | 0.66309 | 0.66309 | 0.0 | 0.20 Other | | 0.09547 | | | 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: 284800.0 ave 284800 max 284800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284800 Ave neighs/atom = 71.200000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.0886214912, Press = 1.367186572789 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13171.546 -13171.546 -13302.182 -13302.182 252.72309 252.72309 67124.356 67124.356 907.94088 907.94088 9000 -13172.866 -13172.866 -13304.672 -13304.672 254.98787 254.98787 67182.287 67182.287 134.44253 134.44253 Loop time of 339.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.185 hours/ns, 2.949 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 | 338.16 | 338.16 | 338.16 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14594 | 0.14594 | 0.14594 | 0.0 | 0.04 Output | 0.00017718 | 0.00017718 | 0.00017718 | 0.0 | 0.00 Modify | 0.66118 | 0.66118 | 0.66118 | 0.0 | 0.19 Other | | 0.09628 | | | 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: 285648.0 ave 285648 max 285648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285648 Ave neighs/atom = 71.412000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.193565385176, Press = 6.96926492105649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13172.866 -13172.866 -13304.672 -13304.672 254.98787 254.98787 67182.287 67182.287 134.44253 134.44253 10000 -13173.709 -13173.709 -13303.663 -13303.663 251.40409 251.40409 67210.607 67210.607 -206.25865 -206.25865 Loop time of 353.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.221 hours/ns, 2.828 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 | 352.64 | 352.64 | 352.64 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.04 Output | 0.00017734 | 0.00017734 | 0.00017734 | 0.0 | 0.00 Modify | 0.70628 | 0.70628 | 0.70628 | 0.0 | 0.20 Other | | 0.09886 | | | 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: 285474.0 ave 285474 max 285474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285474 Ave neighs/atom = 71.368500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.220975481583, Press = 2.82572971551151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13173.709 -13173.709 -13303.663 -13303.663 251.40409 251.40409 67210.607 67210.607 -206.25865 -206.25865 11000 -13176.133 -13176.133 -13306.087 -13306.087 251.40475 251.40475 67184.031 67184.031 -24.00113 -24.00113 Loop time of 384.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 106.939 hours/ns, 2.598 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 | 383.9 | 383.9 | 383.9 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.04 Output | 0.00018178 | 0.00018178 | 0.00018178 | 0.0 | 0.00 Modify | 0.81011 | 0.81011 | 0.81011 | 0.0 | 0.21 Other | | 0.1069 | | | 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: 284928.0 ave 284928 max 284928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284928 Ave neighs/atom = 71.232000 Neighbor list builds = 0 Dangerous builds = 0 67190.5996389037 LAMMPS calculation completed