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 = 5.5721513 5.5721513 5.5721513 Created orthogonal box = (0 0 0) to (55.721513 55.721513 55.721513) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (55.721513 55.721513 55.721513) create_atoms CPU = 0.001 seconds Initial system volume: 173009.006140434 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_562200212426_004#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 = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, bins = 7 7 7 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) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7197.9589 -7197.9589 -7328.815 -7328.815 253.15 253.15 173009.01 173009.01 807.87149 807.87149 1000 -7065.2231 -7065.2231 -7196.6562 -7196.6562 254.26631 254.26631 175775.42 175775.42 66.083383 66.083383 Loop time of 22.7411 on 1 procs for 1000 steps with 4000 atoms Performance: 3.799 ns/day, 6.317 hours/ns, 43.973 timesteps/s, 175.893 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.295 | 22.295 | 22.295 | 0.0 | 98.04 Neigh | 0.26112 | 0.26112 | 0.26112 | 0.0 | 1.15 Comm | 0.043083 | 0.043083 | 0.043083 | 0.0 | 0.19 Output | 0.00015729 | 0.00015729 | 0.00015729 | 0.0 | 0.00 Modify | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.55 Other | | 0.01616 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52142e+06 ave 1.52142e+06 max 1.52142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1521420 Ave neighs/atom = 380.355 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 252.747037731292, Press = 5.06669971655287 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 = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, bins = 7 7 7 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7065.2231 -7065.2231 -7196.6562 -7196.6562 254.26631 254.26631 175775.42 175775.42 66.083383 66.083383 2000 -7061.5421 -7061.5421 -7194.3293 -7194.3293 256.88588 256.88588 175947.55 175947.55 -39.936183 -39.936183 Loop time of 21.279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.060 ns/day, 5.911 hours/ns, 46.995 timesteps/s, 187.979 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 | 20.876 | 20.876 | 20.876 | 0.0 | 98.10 Neigh | 0.22499 | 0.22499 | 0.22499 | 0.0 | 1.06 Comm | 0.039707 | 0.039707 | 0.039707 | 0.0 | 0.19 Output | 8.7925e-05 | 8.7925e-05 | 8.7925e-05 | 0.0 | 0.00 Modify | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.58 Other | | 0.01475 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52203e+06 ave 1.52203e+06 max 1.52203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1522026 Ave neighs/atom = 380.5065 Neighbor list builds = 7 Dangerous builds = 0 175891.43235614 LAMMPS calculation completed