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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds Initial system volume: 66167.2521387954 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_127847080751_002#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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 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 66167.252 66167.252 2279.253 2279.253 1000 -13144.474 -13144.474 -13286.763 -13286.763 275.26677 275.26677 67230.597 67230.597 1134.1947 1134.1947 Loop time of 54.0364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.010 hours/ns, 18.506 timesteps/s, 74.024 katom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.856 | 53.856 | 53.856 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026608 | 0.026608 | 0.026608 | 0.0 | 0.05 Output | 0.00010659 | 0.00010659 | 0.00010659 | 0.0 | 0.00 Modify | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.25 Other | | 0.01949 | | | 0.04 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 = 273.765558115223, Press = 26.1526645308984 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13144.474 -13144.474 -13286.763 -13286.763 275.26677 275.26677 67230.597 67230.597 1134.1947 1134.1947 2000 -13155.287 -13155.287 -13296.025 -13296.025 272.26789 272.26789 67249.289 67249.289 173.6926 173.6926 Loop time of 62.6114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.392 hours/ns, 15.972 timesteps/s, 63.886 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 | 62.426 | 62.426 | 62.426 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02644 | 0.02644 | 0.02644 | 0.0 | 0.04 Output | 6.2116e-05 | 6.2116e-05 | 6.2116e-05 | 0.0 | 0.00 Modify | 0.14071 | 0.14071 | 0.14071 | 0.0 | 0.22 Other | | 0.01798 | | | 0.03 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: 310094 ave 310094 max 310094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310094 Ave neighs/atom = 77.5235 Neighbor list builds = 0 Dangerous builds = 0 67282.6154833181 LAMMPS calculation completed d ted