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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0 0 0) to (28.669669 28.669669 28.669669) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.669669 28.669669 28.669669) create_atoms CPU = 0.000 seconds Initial system volume: 23565.0333387724 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_715003088863_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 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7938.493 -7938.493 -8009.0725 -8009.0725 273.15 273.15 23565.033 23565.033 3199.0996 3199.0996 1000 -7992.3499 -7992.3499 -8064.9599 -8064.9599 281.00819 281.00819 21582.25 21582.25 -888.06983 -888.06983 Loop time of 10.2762 on 1 procs for 1000 steps with 2000 atoms Performance: 8.408 ns/day, 2.855 hours/ns, 97.312 timesteps/s, 194.624 katom-step/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.073 | 10.073 | 10.073 | 0.0 | 98.02 Neigh | 0.024315 | 0.024315 | 0.024315 | 0.0 | 0.24 Comm | 0.065042 | 0.065042 | 0.065042 | 0.0 | 0.63 Output | 8.4048e-05 | 8.4048e-05 | 8.4048e-05 | 0.0 | 0.00 Modify | 0.10148 | 0.10148 | 0.10148 | 0.0 | 0.99 Other | | 0.01266 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 334740 ave 334740 max 334740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334740 Ave neighs/atom = 167.37 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.945900995221, Press = 28.6000353768397 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7992.3499 -7992.3499 -8064.9599 -8064.9599 281.00819 281.00819 21582.25 21582.25 -888.06983 -888.06983 2000 -8032.0528 -8032.0528 -8102.9419 -8102.9419 274.34831 274.34831 21550.968 21550.968 95.346464 95.346464 Loop time of 13.8036 on 1 procs for 1000 steps with 2000 atoms Performance: 6.259 ns/day, 3.834 hours/ns, 72.445 timesteps/s, 144.890 katom-step/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.441 | 13.441 | 13.441 | 0.0 | 97.38 Neigh | 0.062446 | 0.062446 | 0.062446 | 0.0 | 0.45 Comm | 0.05348 | 0.05348 | 0.05348 | 0.0 | 0.39 Output | 6.3699e-05 | 6.3699e-05 | 6.3699e-05 | 0.0 | 0.00 Modify | 0.21345 | 0.21345 | 0.21345 | 0.0 | 1.55 Other | | 0.03286 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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: 331610 ave 331610 max 331610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331610 Ave neighs/atom = 165.805 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.646462377341, Press = 7.26142348055478 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8032.0528 -8032.0528 -8102.9419 -8102.9419 274.34831 274.34831 21550.968 21550.968 95.346464 95.346464 3000 -8038.4306 -8038.4306 -8108.5099 -8108.5099 271.21422 271.21422 21585.549 21585.549 -2688.3505 -2688.3505 Loop time of 12.6214 on 1 procs for 1000 steps with 2000 atoms Performance: 6.845 ns/day, 3.506 hours/ns, 79.230 timesteps/s, 158.461 katom-step/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.303 | 12.303 | 12.303 | 0.0 | 97.47 Neigh | 0.035529 | 0.035529 | 0.035529 | 0.0 | 0.28 Comm | 0.030453 | 0.030453 | 0.030453 | 0.0 | 0.24 Output | 5.1917e-05 | 5.1917e-05 | 5.1917e-05 | 0.0 | 0.00 Modify | 0.21963 | 0.21963 | 0.21963 | 0.0 | 1.74 Other | | 0.03309 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 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: 333854 ave 333854 max 333854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333854 Ave neighs/atom = 166.927 Neighbor list builds = 2 Dangerous builds = 0 21554.6864417141 LAMMPS calculation completed d