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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157) create_atoms CPU = 0.001 seconds Initial system volume: 47175.6305927869 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_070797404269_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.631 47175.631 3664.9745 3664.9745 1000 -13831.723 -13831.723 -13992.563 -13992.563 311.1549 311.1549 47886.129 47886.129 1333.0623 1333.0623 Loop time of 47.1504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.097 hours/ns, 21.209 timesteps/s, 84.835 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 | 46.973 | 46.973 | 46.973 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026451 | 0.026451 | 0.026451 | 0.0 | 0.06 Output | 6.7506e-05 | 6.7506e-05 | 6.7506e-05 | 0.0 | 0.00 Modify | 0.13373 | 0.13373 | 0.13373 | 0.0 | 0.28 Other | | 0.01727 | | | 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.508080594868, Press = 33.5128838045955 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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 -13831.723 -13831.723 -13992.563 -13992.563 311.1549 311.1549 47886.129 47886.129 1333.0623 1333.0623 2000 -13827.053 -13827.053 -13989.605 -13989.605 314.46743 314.46743 47928.228 47928.228 334.06146 334.06146 Loop time of 50.9907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.164 hours/ns, 19.611 timesteps/s, 78.446 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 | 50.811 | 50.811 | 50.811 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 0.05 Output | 7.7937e-05 | 7.7937e-05 | 7.7937e-05 | 0.0 | 0.00 Modify | 0.13871 | 0.13871 | 0.13871 | 0.0 | 0.27 Other | | 0.01623 | | | 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: 343886 ave 343886 max 343886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343886 Ave neighs/atom = 85.9715 Neighbor list builds = 0 Dangerous builds = 0 47903.4576215515 LAMMPS calculation completed