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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0 0 0) to (40.419339 40.419339 40.419339) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.419339 40.419339 40.419339) create_atoms CPU = 0.001 seconds Initial system volume: 66034.0013456933 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_332211522050_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 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13308.492 -13308.492 -13480.701 -13480.701 333.15 333.15 66034.001 66034.001 2785.5335 2785.5335 1000 -13115.153 -13115.153 -13287.419 -13287.419 333.2591 333.2591 67857.935 67857.935 329.78194 329.78194 Loop time of 36.7472 on 1 procs for 1000 steps with 4000 atoms Performance: 2.351 ns/day, 10.208 hours/ns, 27.213 timesteps/s, 108.852 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 | 36.566 | 36.566 | 36.566 | 0.0 | 99.51 Neigh | 0.0071206 | 0.0071206 | 0.0071206 | 0.0 | 0.02 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 0.05 Output | 0.00020188 | 0.00020188 | 0.00020188 | 0.0 | 0.00 Modify | 0.13817 | 0.13817 | 0.13817 | 0.0 | 0.38 Other | | 0.01577 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075 ave 4075 max 4075 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: 213626 ave 213626 max 213626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213626 Ave neighs/atom = 53.4065 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.338368175042, Press = -34.6575792365311 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 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13115.153 -13115.153 -13287.419 -13287.419 333.2591 333.2591 67857.935 67857.935 329.78194 329.78194 2000 -13127.537 -13127.537 -13298.504 -13298.504 330.74689 330.74689 67777.552 67777.552 329.32595 329.32595 Loop time of 35.6446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.901 hours/ns, 28.055 timesteps/s, 112.219 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 | 35.481 | 35.481 | 35.481 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 0.05 Output | 9.4217e-05 | 9.4217e-05 | 9.4217e-05 | 0.0 | 0.00 Modify | 0.13214 | 0.13214 | 0.13214 | 0.0 | 0.37 Other | | 0.0145 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124 ave 4124 max 4124 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: 213602 ave 213602 max 213602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213602 Ave neighs/atom = 53.4005 Neighbor list builds = 0 Dangerous builds = 0 67833.0162471406 LAMMPS calculation completed