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 = 4.9395865 4.9395865 4.9395865 Created orthogonal box = (0 0 0) to (49.395865 49.395865 49.395865) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.395865 49.395865 49.395865) create_atoms CPU = 0.001 seconds Initial system volume: 120523.513164844 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_958424213898_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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 9 9 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) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7905.7149 -7905.7149 -8067.5857 -8067.5857 313.15 313.15 120523.51 120523.51 1434.5485 1434.5485 1000 -7736.9757 -7736.9757 -7897.5202 -7897.5202 310.58423 310.58423 122604.52 122604.52 -199.20691 -199.20691 Loop time of 15.6324 on 1 procs for 1000 steps with 4000 atoms Performance: 5.527 ns/day, 4.342 hours/ns, 63.970 timesteps/s, 255.879 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.393 | 15.393 | 15.393 | 0.0 | 98.47 Neigh | 0.070154 | 0.070154 | 0.070154 | 0.0 | 0.45 Comm | 0.031699 | 0.031699 | 0.031699 | 0.0 | 0.20 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.80 Other | | 0.01311 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278 ave 8278 max 8278 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: 941578 ave 941578 max 941578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941578 Ave neighs/atom = 235.3945 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.694469290619, Press = 25.1983109835078 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7736.9757 -7736.9757 -7897.5202 -7897.5202 310.58423 310.58423 122604.52 122604.52 -199.20691 -199.20691 2000 -7756.4284 -7756.4284 -7918.789 -7918.789 314.09775 314.09775 122422.07 122422.07 -207.89033 -207.89033 Loop time of 15.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 5.543 ns/day, 4.330 hours/ns, 64.153 timesteps/s, 256.613 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 | 15.385 | 15.385 | 15.385 | 0.0 | 98.70 Neigh | 0.023623 | 0.023623 | 0.023623 | 0.0 | 0.15 Comm | 0.030866 | 0.030866 | 0.030866 | 0.0 | 0.20 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.13499 | 0.13499 | 0.13499 | 0.0 | 0.87 Other | | 0.01338 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269 ave 8269 max 8269 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: 942192 ave 942192 max 942192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942192 Ave neighs/atom = 235.548 Neighbor list builds = 1 Dangerous builds = 0 122528.025512994 LAMMPS calculation completed