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 = 3.8733649 3.8733649 3.8733649 Created orthogonal box = (0 0 0) to (38.733649 38.733649 38.733649) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.733649 38.733649 38.733649) create_atoms CPU = 0.001 seconds Initial system volume: 58111.9202651493 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_532072268679_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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, 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 -15521.068 -15521.068 -15651.924 -15651.924 253.15 253.15 58111.92 58111.92 2405.2752 2405.2752 1000 -15395.563 -15395.563 -15527.078 -15527.078 254.42456 254.42456 58619.847 58619.847 1022.4889 1022.4889 Loop time of 11.8574 on 1 procs for 1000 steps with 4000 atoms Performance: 7.287 ns/day, 3.294 hours/ns, 84.336 timesteps/s, 337.343 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 | 11.682 | 11.682 | 11.682 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030307 | 0.030307 | 0.030307 | 0.0 | 0.26 Output | 0.0001101 | 0.0001101 | 0.0001101 | 0.0 | 0.00 Modify | 0.13132 | 0.13132 | 0.13132 | 0.0 | 1.11 Other | | 0.01321 | | | 0.11 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 = 253.475038121924, Press = 25.1822961977121 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, 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) = 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 1000 -15395.563 -15395.563 -15527.078 -15527.078 254.42456 254.42456 58619.847 58619.847 1022.4889 1022.4889 2000 -15382.372 -15382.372 -15513.487 -15513.487 253.65196 253.65196 58664.528 58664.528 1255.794 1255.794 Loop time of 13.1475 on 1 procs for 1000 steps with 4000 atoms Performance: 6.572 ns/day, 3.652 hours/ns, 76.060 timesteps/s, 304.241 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 | 12.971 | 12.971 | 12.971 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030229 | 0.030229 | 0.030229 | 0.0 | 0.23 Output | 6.6706e-05 | 6.6706e-05 | 6.6706e-05 | 0.0 | 0.00 Modify | 0.13342 | 0.13342 | 0.13342 | 0.0 | 1.01 Other | | 0.01303 | | | 0.10 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: 696022 ave 696022 max 696022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696022 Ave neighs/atom = 174.0055 Neighbor list builds = 0 Dangerous builds = 0 58700.8127865094 LAMMPS calculation completed