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 = 3.520001 3.520001 3.520001 Created orthogonal box = (0 0 0) to (35.20001 35.20001 35.20001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.20001 35.20001 35.20001) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2449558208 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_469343973171_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17628.837 -17628.837 -17801.046 -17801.046 333.15 333.15 43614.245 43614.245 4217.3559 4217.3559 1000 -17445.139 -17445.139 -17619.957 -17619.957 338.19625 338.19625 44287.304 44287.304 2679.2218 2679.2218 Loop time of 10.5965 on 1 procs for 1000 steps with 4000 atoms Performance: 8.154 ns/day, 2.943 hours/ns, 94.371 timesteps/s, 377.483 katom-step/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 | 10.415 | 10.415 | 10.415 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032073 | 0.032073 | 0.032073 | 0.0 | 0.30 Output | 6.5403e-05 | 6.5403e-05 | 6.5403e-05 | 0.0 | 0.00 Modify | 0.13409 | 0.13409 | 0.13409 | 0.0 | 1.27 Other | | 0.01537 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.983555157629, Press = 79.2774141584478 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 = 10 10 10 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17445.139 -17445.139 -17619.957 -17619.957 338.19625 338.19625 44287.304 44287.304 2679.2218 2679.2218 2000 -17448.464 -17448.464 -17620.998 -17620.998 333.77936 333.77936 44331.534 44331.534 725.5696 725.5696 Loop time of 11.1268 on 1 procs for 1000 steps with 4000 atoms Performance: 7.765 ns/day, 3.091 hours/ns, 89.873 timesteps/s, 359.491 katom-step/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 | 10.945 | 10.945 | 10.945 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031886 | 0.031886 | 0.031886 | 0.0 | 0.29 Output | 5.3351e-05 | 5.3351e-05 | 5.3351e-05 | 0.0 | 0.00 Modify | 0.13537 | 0.13537 | 0.13537 | 0.0 | 1.22 Other | | 0.01435 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 678604 ave 678604 max 678604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678604 Ave neighs/atom = 169.651 Neighbor list builds = 0 Dangerous builds = 0 44342.5533473525 LAMMPS calculation completed ed