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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.001 seconds Initial system volume: 121268.812771005 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_019208265157_001#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8018.8057 -8018.8057 -8160 -8160 273.15 273.15 121268.81 121268.81 1243.6194 1243.6194 1000 -7881.4001 -7881.4001 -8024.8239 -8024.8239 277.46304 277.46304 123882.82 123882.82 -312.28723 -312.28723 Loop time of 45.319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.589 hours/ns, 22.066 timesteps/s, 88.263 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 | 45.128 | 45.128 | 45.128 | 0.0 | 99.58 Neigh | 0.03427 | 0.03427 | 0.03427 | 0.0 | 0.08 Comm | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.05 Output | 0.00016787 | 0.00016787 | 0.00016787 | 0.0 | 0.00 Modify | 0.12338 | 0.12338 | 0.12338 | 0.0 | 0.27 Other | | 0.01267 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953 ave 4953 max 4953 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: 219884 ave 219884 max 219884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219884 Ave neighs/atom = 54.971 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.890155863605, Press = -32.6433076572125 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.23 | 4.23 | 4.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7881.4001 -7881.4001 -8024.8239 -8024.8239 277.46304 277.46304 123882.82 123882.82 -312.28723 -312.28723 2000 -7872.215 -7872.215 -8015.8198 -8015.8198 277.81319 277.81319 124070.38 124070.38 -292.3803 -292.3803 Loop time of 48.2029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.792 ns/day, 13.390 hours/ns, 20.746 timesteps/s, 82.982 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 | 48.001 | 48.001 | 48.001 | 0.0 | 99.58 Neigh | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.08 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.05 Output | 5.7839e-05 | 5.7839e-05 | 5.7839e-05 | 0.0 | 0.00 Modify | 0.12958 | 0.12958 | 0.12958 | 0.0 | 0.27 Other | | 0.01313 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 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: 218838 ave 218838 max 218838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218838 Ave neighs/atom = 54.7095 Neighbor list builds = 4 Dangerous builds = 0 123974.995853483 LAMMPS calculation completed d ed