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 = 4.0515263 4.0515263 4.0515263 Created orthogonal box = (0 0 0) to (40.515263 40.515263 40.515263) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.515263 40.515263 40.515263) create_atoms CPU = 0.001 seconds Initial system volume: 66505.2583784393 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_109933561507_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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13276.5 -13276.5 -13448.709 -13448.709 333.15 333.15 66505.258 66505.258 2765.8302 2765.8302 1000 -13092.338 -13092.338 -13266.602 -13266.602 337.12601 337.12601 67956.459 67956.459 995.09091 995.09091 Loop time of 8.19963 on 1 procs for 1000 steps with 4000 atoms Performance: 10.537 ns/day, 2.278 hours/ns, 121.957 timesteps/s, 487.827 katom-step/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9998 | 7.9998 | 7.9998 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028915 | 0.028915 | 0.028915 | 0.0 | 0.35 Output | 7.7005e-05 | 7.7005e-05 | 7.7005e-05 | 0.0 | 0.00 Modify | 0.1555 | 0.1555 | 0.1555 | 0.0 | 1.90 Other | | 0.01532 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830046571482, Press = 23.4486064847118 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13092.338 -13092.338 -13266.602 -13266.602 337.12601 337.12601 67956.459 67956.459 995.09091 995.09091 2000 -13093.136 -13093.136 -13267.108 -13267.108 336.56006 336.56006 68029.598 68029.598 -79.351703 -79.351703 Loop time of 9.40268 on 1 procs for 1000 steps with 4000 atoms Performance: 9.189 ns/day, 2.612 hours/ns, 106.353 timesteps/s, 425.411 katom-step/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.218 | 9.218 | 9.218 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 0.24 Output | 5.7628e-05 | 5.7628e-05 | 5.7628e-05 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 1.55 Other | | 0.01604 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 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: 536318 ave 536318 max 536318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536318 Ave neighs/atom = 134.0795 Neighbor list builds = 0 Dangerous builds = 0 68030.2091585014 LAMMPS calculation completed