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 = 3.5196184 3.5196184 3.5196184 Created orthogonal box = (0 0 0) to (35.196184 35.196184 35.196184) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.196184 35.196184 35.196184) create_atoms CPU = 0.001 seconds Initial system volume: 43600.024267085 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_110256178378_005#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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.78 -17627.78 -17799.989 -17799.989 333.15 333.15 43600.024 43600.024 4259.0819 4259.0819 1000 -17449.642 -17449.642 -17622.261 -17622.261 333.94227 333.94227 44073.358 44073.358 2740.4973 2740.4973 Loop time of 11.8672 on 1 procs for 1000 steps with 4000 atoms Performance: 7.281 ns/day, 3.296 hours/ns, 84.266 timesteps/s, 337.064 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.686 | 11.686 | 11.686 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032385 | 0.032385 | 0.032385 | 0.0 | 0.27 Output | 0.00012157 | 0.00012157 | 0.00012157 | 0.0 | 0.00 Modify | 0.13427 | 0.13427 | 0.13427 | 0.0 | 1.13 Other | | 0.01405 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000822213014, Press = 106.756753782059 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 = 7.5650053 ghost atom cutoff = 7.5650053 binsize = 3.7825027, bins = 10 10 10 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17449.642 -17449.642 -17622.261 -17622.261 333.94227 333.94227 44073.358 44073.358 2740.4973 2740.4973 2000 -17445.998 -17445.998 -17619.399 -17619.399 335.45445 335.45445 44137.285 44137.285 679.03156 679.03156 Loop time of 12.0674 on 1 procs for 1000 steps with 4000 atoms Performance: 7.160 ns/day, 3.352 hours/ns, 82.868 timesteps/s, 331.470 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.882 | 11.882 | 11.882 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031646 | 0.031646 | 0.031646 | 0.0 | 0.26 Output | 5.9602e-05 | 5.9602e-05 | 5.9602e-05 | 0.0 | 0.00 Modify | 0.13985 | 0.13985 | 0.13985 | 0.0 | 1.16 Other | | 0.014 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 667810 ave 667810 max 667810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667810 Ave neighs/atom = 166.9525 Neighbor list builds = 0 Dangerous builds = 0 44151.5828693501 LAMMPS calculation completed