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 = 4.0900002 4.0900002 4.0900002 Created orthogonal box = (0 0 0) to (40.900002 40.900002 40.900002) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.900002 40.900002 40.900002) create_atoms CPU = 0.000 seconds Initial system volume: 68417.9366575167 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_131620013077_006#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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11227.791 -11227.791 -11400 -11400 333.15 333.15 68417.937 68417.937 2688.4628 2688.4628 1000 -11055.012 -11055.012 -11227.845 -11227.845 334.35841 334.35841 69865.095 69865.095 -568.38817 -568.38817 Loop time of 16.0598 on 1 procs for 1000 steps with 4000 atoms Performance: 5.380 ns/day, 4.461 hours/ns, 62.267 timesteps/s, 249.069 katom-step/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.714 | 15.714 | 15.714 | 0.0 | 97.85 Neigh | 0.047692 | 0.047692 | 0.047692 | 0.0 | 0.30 Comm | 0.078135 | 0.078135 | 0.078135 | 0.0 | 0.49 Output | 0.00010166 | 0.00010166 | 0.00010166 | 0.0 | 0.00 Modify | 0.20386 | 0.20386 | 0.20386 | 0.0 | 1.27 Other | | 0.01577 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5885 ave 5885 max 5885 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: 532324 ave 532324 max 532324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532324 Ave neighs/atom = 133.081 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.119489691941, Press = -81.4451438595016 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11055.012 -11055.012 -11227.845 -11227.845 334.35841 334.35841 69865.095 69865.095 -568.38817 -568.38817 2000 -11062.66 -11062.66 -11231.761 -11231.761 327.13721 327.13721 69861.938 69861.938 -943.07138 -943.07138 Loop time of 10.0487 on 1 procs for 1000 steps with 4000 atoms Performance: 8.598 ns/day, 2.791 hours/ns, 99.515 timesteps/s, 398.062 katom-step/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.835 | 9.835 | 9.835 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036025 | 0.036025 | 0.036025 | 0.0 | 0.36 Output | 5.4573e-05 | 5.4573e-05 | 5.4573e-05 | 0.0 | 0.00 Modify | 0.1656 | 0.1656 | 0.1656 | 0.0 | 1.65 Other | | 0.01202 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5877 ave 5877 max 5877 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: 532388 ave 532388 max 532388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532388 Ave neighs/atom = 133.097 Neighbor list builds = 0 Dangerous builds = 0 69800.5672345933 LAMMPS calculation completed