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 = 5.0796882 5.0796882 5.0796882 Created orthogonal box = (0 0 0) to (50.796882 50.796882 50.796882) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (50.796882 50.796882 50.796882) create_atoms CPU = 0.000 seconds Initial system volume: 131072.373510382 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_143487634619_004#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 = 15.4338 ghost atom cutoff = 15.4338 binsize = 7.7169, bins = 7 7 7 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3168.7372 -3168.7372 -3234.1489 -3234.1489 253.15 253.15 131072.37 131072.37 533.04668 533.04668 1000 -3104.4772 -3104.4772 -3170.5644 -3170.5644 255.76429 255.76429 133825.66 133825.66 295.81587 295.81587 Loop time of 8.02715 on 1 procs for 1000 steps with 2000 atoms Performance: 10.763 ns/day, 2.230 hours/ns, 124.577 timesteps/s, 249.154 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 | 7.8501 | 7.8501 | 7.8501 | 0.0 | 97.79 Neigh | 0.069262 | 0.069262 | 0.069262 | 0.0 | 0.86 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 0.37 Output | 8.6592e-05 | 8.6592e-05 | 8.6592e-05 | 0.0 | 0.00 Modify | 0.070014 | 0.070014 | 0.070014 | 0.0 | 0.87 Other | | 0.008388 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6322 ave 6322 max 6322 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: 470968 ave 470968 max 470968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470968 Ave neighs/atom = 235.484 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 254.808946139191, Press = 15.0438012250543 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 = 15.4338 ghost atom cutoff = 15.4338 binsize = 7.7169, bins = 7 7 7 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) = 5.038 | 5.038 | 5.038 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3104.4772 -3104.4772 -3170.5644 -3170.5644 255.76429 255.76429 133825.66 133825.66 295.81587 295.81587 2000 -3097.7193 -3097.7193 -3163.4103 -3163.4103 254.23111 254.23111 134263.59 134263.59 159.76785 159.76785 Loop time of 8.16721 on 1 procs for 1000 steps with 2000 atoms Performance: 10.579 ns/day, 2.269 hours/ns, 122.441 timesteps/s, 244.882 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 | 7.9998 | 7.9998 | 7.9998 | 0.0 | 97.95 Neigh | 0.060803 | 0.060803 | 0.060803 | 0.0 | 0.74 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 0.32 Output | 4.8851e-05 | 4.8851e-05 | 4.8851e-05 | 0.0 | 0.00 Modify | 0.072537 | 0.072537 | 0.072537 | 0.0 | 0.89 Other | | 0.007751 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6321 ave 6321 max 6321 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: 469466 ave 469466 max 469466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469466 Ave neighs/atom = 234.733 Neighbor list builds = 4 Dangerous builds = 0 134345.389573029 LAMMPS calculation completed