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 = 4.0500001 4.0500001 4.0500001 Created orthogonal box = (0 0 0) to (40.500001 40.500001 40.500001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.500001 40.500001 40.500001) create_atoms CPU = 0.001 seconds Initial system volume: 66430.1321858394 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_826591359508_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 = 8.499539 ghost atom cutoff = 8.499539 binsize = 4.2497695, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66430.132 66430.132 2270.2581 2270.2581 1000 -13159.289 -13159.289 -13301.837 -13301.837 275.76786 275.76786 67019.528 67019.528 882.74887 882.74887 Loop time of 10.7118 on 1 procs for 1000 steps with 4000 atoms Performance: 8.066 ns/day, 2.975 hours/ns, 93.355 timesteps/s, 373.420 katom-step/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.507 | 10.507 | 10.507 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034881 | 0.034881 | 0.034881 | 0.0 | 0.33 Output | 0.00012421 | 0.00012421 | 0.00012421 | 0.0 | 0.00 Modify | 0.14661 | 0.14661 | 0.14661 | 0.0 | 1.37 Other | | 0.0228 | | | 0.21 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429348612547, Press = 31.5420365049373 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 = 8.499539 ghost atom cutoff = 8.499539 binsize = 4.2497695, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13159.289 -13159.289 -13301.837 -13301.837 275.76786 275.76786 67019.528 67019.528 882.74887 882.74887 2000 -13156.191 -13156.191 -13298.133 -13298.133 274.59534 274.59534 67081.158 67081.158 181.10172 181.10172 Loop time of 10.6122 on 1 procs for 1000 steps with 4000 atoms Performance: 8.142 ns/day, 2.948 hours/ns, 94.231 timesteps/s, 376.925 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 | 10.446 | 10.446 | 10.446 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028341 | 0.028341 | 0.028341 | 0.0 | 0.27 Output | 5.9973e-05 | 5.9973e-05 | 5.9973e-05 | 0.0 | 0.00 Modify | 0.12409 | 0.12409 | 0.12409 | 0.0 | 1.17 Other | | 0.01338 | | | 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: 586772 ave 586772 max 586772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586772 Ave neighs/atom = 146.693 Neighbor list builds = 0 Dangerous builds = 0 67088.796757673 LAMMPS calculation completed