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 = 3.5204258 3.5204258 3.5204258 Created orthogonal box = (0 0 0) to (35.204258 35.204258 35.204258) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.204258 35.204258 35.204258) create_atoms CPU = 0.001 seconds Initial system volume: 43630.0383898769 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_913991514986_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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22980.919 -22980.919 -23122.113 -23122.113 273.15 273.15 43630.038 43630.038 3456.6221 3456.6221 1000 -22830.788 -22830.788 -22973.97 -22973.97 276.99511 276.99511 44243.799 44243.799 -927.40295 -927.40295 Loop time of 260.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.321 hours/ns, 3.841 timesteps/s, 15.364 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.2 | 260.2 | 260.2 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022005 | 0.022005 | 0.022005 | 0.0 | 0.01 Output | 8.3336e-05 | 8.3336e-05 | 8.3336e-05 | 0.0 | 0.00 Modify | 0.1204 | 0.1204 | 0.1204 | 0.0 | 0.05 Other | | 0.01129 | | | 0.00 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.403810914245, Press = -47.4640381623652 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22830.788 -22830.788 -22973.97 -22973.97 276.99511 276.99511 44243.799 44243.799 -927.40295 -927.40295 2000 -22836.551 -22836.551 -22978.543 -22978.543 274.69247 274.69247 44192.204 44192.204 742.31316 742.31316 Loop time of 259.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 71.983 hours/ns, 3.859 timesteps/s, 15.436 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.98 | 258.98 | 258.98 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 0.01 Output | 3.9555e-05 | 3.9555e-05 | 3.9555e-05 | 0.0 | 0.00 Modify | 0.12301 | 0.12301 | 0.12301 | 0.0 | 0.05 Other | | 0.01066 | | | 0.00 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: 312094 ave 312094 max 312094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312094 Ave neighs/atom = 78.0235 Neighbor list builds = 0 Dangerous builds = 0 44211.3218180235 LAMMPS calculation completed