LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1555768 3.1555768 3.1555768 Created orthogonal box = (0 0 0) to (31.555768 31.555768 31.555768) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.555768 31.555768 31.555768) create_atoms CPU = 0.001 seconds Initial system volume: 31422.177442676 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 Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_390128289865_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.41642 ghost atom cutoff = 10.41642 binsize = 5.20821, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.806 | 5.806 | 5.806 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17415.417 -17415.417 -17480.829 -17480.829 253.15 253.15 31422.177 31422.177 2223.5738 2223.5738 1000 -17354.748 -17354.748 -17418.697 -17418.697 247.48855 247.48855 31534.742 31534.742 -1276.3157 -1276.3157 Loop time of 8.80657 on 1 procs for 1000 steps with 2000 atoms Performance: 9.811 ns/day, 2.446 hours/ns, 113.552 timesteps/s, 227.103 katom-step/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 | 8.6933 | 8.6933 | 8.6933 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029587 | 0.029587 | 0.029587 | 0.0 | 0.34 Output | 0.00022841 | 0.00022841 | 0.00022841 | 0.0 | 0.00 Modify | 0.072789 | 0.072789 | 0.072789 | 0.0 | 0.83 Other | | 0.0107 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612000 ave 612000 max 612000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612000 Ave neighs/atom = 306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.103571791951, Press = 14.714388269576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.41642 ghost atom cutoff = 10.41642 binsize = 5.20821, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17354.748 -17354.748 -17418.697 -17418.697 247.48855 247.48855 31534.742 31534.742 -1276.3157 -1276.3157 2000 -17351.87 -17351.87 -17416.865 -17416.865 251.53843 251.53843 31520.937 31520.937 339.71059 339.71059 Loop time of 8.2342 on 1 procs for 1000 steps with 2000 atoms Performance: 10.493 ns/day, 2.287 hours/ns, 121.445 timesteps/s, 242.889 katom-step/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 | 8.1276 | 8.1276 | 8.1276 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026851 | 0.026851 | 0.026851 | 0.0 | 0.33 Output | 0.00015025 | 0.00015025 | 0.00015025 | 0.0 | 0.00 Modify | 0.069704 | 0.069704 | 0.069704 | 0.0 | 0.85 Other | | 0.00991 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613950 ave 613950 max 613950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613950 Ave neighs/atom = 306.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.847651748435, Press = 6.48139377273337 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.41642 ghost atom cutoff = 10.41642 binsize = 5.20821, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17351.87 -17351.87 -17416.865 -17416.865 251.53843 251.53843 31520.937 31520.937 339.71059 339.71059 3000 -17348.363 -17348.363 -17413.566 -17413.566 252.34189 252.34189 31513.484 31513.484 1552.2051 1552.2051 Loop time of 8.27479 on 1 procs for 1000 steps with 2000 atoms Performance: 10.441 ns/day, 2.299 hours/ns, 120.849 timesteps/s, 241.698 katom-step/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 | 8.1679 | 8.1679 | 8.1679 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027015 | 0.027015 | 0.027015 | 0.0 | 0.33 Output | 0.00011973 | 0.00011973 | 0.00011973 | 0.0 | 0.00 Modify | 0.070112 | 0.070112 | 0.070112 | 0.0 | 0.85 Other | | 0.009659 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613088 ave 613088 max 613088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613088 Ave neighs/atom = 306.544 Neighbor list builds = 0 Dangerous builds = 0 31526.3643009496 LAMMPS calculation completed eted