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 = 2.8659524 2.8659524 2.8659524 Created orthogonal box = (0 0 0) to (28.659524 28.659524 28.659524) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.659524 28.659524 28.659524) create_atoms CPU = 0.000 seconds Initial system volume: 23540.0253877319 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_870117231765_000#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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 6 6 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) = 5.804 | 5.804 | 5.804 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5844 -8514.5844 -8579.9961 -8579.9961 253.15 253.15 23540.025 23540.025 2968.0297 2968.0297 1000 -8442.7328 -8442.7328 -8508.9458 -8508.9458 256.25121 256.25121 23719.648 23719.648 1552.3795 1552.3795 Loop time of 10.7826 on 1 procs for 1000 steps with 2000 atoms Performance: 8.013 ns/day, 2.995 hours/ns, 92.742 timesteps/s, 185.484 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.684 | 10.684 | 10.684 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025771 | 0.025771 | 0.025771 | 0.0 | 0.24 Output | 5.5304e-05 | 5.5304e-05 | 5.5304e-05 | 0.0 | 0.00 Modify | 0.064664 | 0.064664 | 0.064664 | 0.0 | 0.60 Other | | 0.007792 | | | 0.07 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: 660000 ave 660000 max 660000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660000 Ave neighs/atom = 330 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.015472659274, Press = 171.82030600005 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 6 6 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) = 5.806 | 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 1000 -8442.7328 -8442.7328 -8508.9458 -8508.9458 256.25121 256.25121 23719.648 23719.648 1552.3795 1552.3795 2000 -8448.1737 -8448.1737 -8513.5151 -8513.5151 252.8779 252.8779 23727.803 23727.803 -107.98897 -107.98897 Loop time of 14.1458 on 1 procs for 1000 steps with 2000 atoms Performance: 6.108 ns/day, 3.929 hours/ns, 70.693 timesteps/s, 141.385 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.046 | 14.046 | 14.046 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 0.18 Output | 5.9481e-05 | 5.9481e-05 | 5.9481e-05 | 0.0 | 0.00 Modify | 0.066053 | 0.066053 | 0.066053 | 0.0 | 0.47 Other | | 0.007465 | | | 0.05 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: 661328 ave 661328 max 661328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661328 Ave neighs/atom = 330.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040844645278, Press = 8.76847356218305 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 6 6 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) = 5.806 | 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 2000 -8448.1737 -8448.1737 -8513.5151 -8513.5151 252.8779 252.8779 23727.803 23727.803 -107.98897 -107.98897 3000 -8438.598 -8438.598 -8506.5537 -8506.5537 262.99576 262.99576 23769.514 23769.514 -1977.7154 -1977.7154 Loop time of 14.123 on 1 procs for 1000 steps with 2000 atoms Performance: 6.118 ns/day, 3.923 hours/ns, 70.806 timesteps/s, 141.613 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.024 | 14.024 | 14.024 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025556 | 0.025556 | 0.025556 | 0.0 | 0.18 Output | 5.1066e-05 | 5.1066e-05 | 5.1066e-05 | 0.0 | 0.00 Modify | 0.065889 | 0.065889 | 0.065889 | 0.0 | 0.47 Other | | 0.007555 | | | 0.05 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: 660952 ave 660952 max 660952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660952 Ave neighs/atom = 330.476 Neighbor list builds = 0 Dangerous builds = 0 23728.0979844294 LAMMPS calculation completed 31497672789 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 6 6 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 : 3000 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 3000 -8411.9142 -8411.9142 -8493.0334 -8493.0334 313.93955 313.93955 23770.888 23770.888 708.56968 708.56968 4000 -8419.3117 -8419.3117 -8498.3318 -8498.3318 305.81579 305.81579 23805.742 23805.742 -2462.3943 -2462.3943 Loop time of 14.0752 on 1 procs for 1000 steps with 2000 atoms Performance: 6.138 ns/day, 3.910 hours/ns, 71.047 timesteps/s, 142.094 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.977 | 13.977 | 13.977 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025165 | 0.025165 | 0.025165 | 0.0 | 0.18 Output | 4.0566e-05 | 4.0566e-05 | 4.0566e-05 | 0.0 | 0.00 Modify | 0.065599 | 0.065599 | 0.065599 | 0.0 | 0.47 Other | | 0.007556 | | | 0.05 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: 661158 ave 661158 max 661158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661158 Ave neighs/atom = 330.579 Neighbor list builds = 0 Dangerous builds = 0 23775.6425709374 LAMMPS calculation completed