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 = 2.8553128 2.8553128 2.8553128 Created orthogonal box = (0 0 0) to (28.553128 28.553128 28.553128) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553128 28.553128 28.553128) create_atoms CPU = 0.000 seconds Initial system volume: 23278.8256346449 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_249706810527_005#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7939.8816 -7939.8816 -8025.9646 -8025.9646 333.15 333.15 23278.826 23278.826 3949.7445 3949.7445 1000 -7857.2519 -7857.2519 -7942.1424 -7942.1424 328.53492 328.53492 23385.856 23385.856 1026.5689 1026.5689 Loop time of 4.44616 on 1 procs for 1000 steps with 2000 atoms Performance: 19.432 ns/day, 1.235 hours/ns, 224.913 timesteps/s, 449.826 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 | 4.3494 | 4.3494 | 4.3494 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 0.46 Output | 9.7313e-05 | 9.7313e-05 | 9.7313e-05 | 0.0 | 0.00 Modify | 0.069095 | 0.069095 | 0.069095 | 0.0 | 1.55 Other | | 0.007156 | | | 0.16 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.763617885634, Press = 155.498911962376 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7857.2519 -7857.2519 -7942.1424 -7942.1424 328.53492 328.53492 23385.856 23385.856 1026.5689 1026.5689 2000 -7849.1664 -7849.1664 -7937.293 -7937.293 341.05912 341.05912 23416.728 23416.728 -67.274742 -67.274742 Loop time of 5.30999 on 1 procs for 1000 steps with 2000 atoms Performance: 16.271 ns/day, 1.475 hours/ns, 188.324 timesteps/s, 376.649 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 | 5.2127 | 5.2127 | 5.2127 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 0.38 Output | 5.7237e-05 | 5.7237e-05 | 5.7237e-05 | 0.0 | 0.00 Modify | 0.070206 | 0.070206 | 0.070206 | 0.0 | 1.32 Other | | 0.00699 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 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: 278862 ave 278862 max 278862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278862 Ave neighs/atom = 139.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342079825461, Press = 7.26028096578915 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7849.1664 -7849.1664 -7937.293 -7937.293 341.05912 341.05912 23416.728 23416.728 -67.274742 -67.274742 3000 -7849.1783 -7849.1783 -7934.8394 -7934.8394 331.51719 331.51719 23417.945 23417.945 -742.82489 -742.82489 Loop time of 5.26581 on 1 procs for 1000 steps with 2000 atoms Performance: 16.408 ns/day, 1.463 hours/ns, 189.904 timesteps/s, 379.809 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 | 5.1736 | 5.1736 | 5.1736 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019668 | 0.019668 | 0.019668 | 0.0 | 0.37 Output | 5.7058e-05 | 5.7058e-05 | 5.7058e-05 | 0.0 | 0.00 Modify | 0.065941 | 0.065941 | 0.065941 | 0.0 | 1.25 Other | | 0.006567 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 278198 ave 278198 max 278198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278198 Ave neighs/atom = 139.099 Neighbor list builds = 0 Dangerous builds = 0 23412.2637260527 LAMMPS calculation completed d