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 = 4.080191 4.080191 4.080191 Created orthogonal box = (0 0 0) to (40.80191 40.80191 40.80191) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.80191 40.80191 40.80191) create_atoms CPU = 0.000 seconds Initial system volume: 67926.8516426854 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_355170963718_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 = 7.5155 ghost atom cutoff = 7.5155 binsize = 3.75775, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15547.773 -15547.773 -15719.982 -15719.982 333.15 333.15 67926.852 67926.852 2707.8606 2707.8606 1000 -15366.168 -15366.168 -15539.576 -15539.576 335.47058 335.47058 68965.544 68965.544 -282.67156 -282.67156 Loop time of 9.18494 on 1 procs for 1000 steps with 4000 atoms Performance: 9.407 ns/day, 2.551 hours/ns, 108.874 timesteps/s, 435.495 katom-step/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9463 | 8.9463 | 8.9463 | 0.0 | 97.40 Neigh | 0.039741 | 0.039741 | 0.039741 | 0.0 | 0.43 Comm | 0.028134 | 0.028134 | 0.028134 | 0.0 | 0.31 Output | 0.00011631 | 0.00011631 | 0.00011631 | 0.0 | 0.00 Modify | 0.15806 | 0.15806 | 0.15806 | 0.0 | 1.72 Other | | 0.01255 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 376302 ave 376302 max 376302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376302 Ave neighs/atom = 94.0755 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.523243243356, Press = 20.2572234918573 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 = 7.5155 ghost atom cutoff = 7.5155 binsize = 3.75775, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15366.168 -15366.168 -15539.576 -15539.576 335.47058 335.47058 68965.544 68965.544 -282.67156 -282.67156 2000 -15371.824 -15371.824 -15543.492 -15543.492 332.10431 332.10431 68980.045 68980.045 -1009.055 -1009.055 Loop time of 9.36677 on 1 procs for 1000 steps with 4000 atoms Performance: 9.224 ns/day, 2.602 hours/ns, 106.760 timesteps/s, 427.042 katom-step/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1309 | 9.1309 | 9.1309 | 0.0 | 97.48 Neigh | 0.013266 | 0.013266 | 0.013266 | 0.0 | 0.14 Comm | 0.021226 | 0.021226 | 0.021226 | 0.0 | 0.23 Output | 6.6185e-05 | 6.6185e-05 | 6.6185e-05 | 0.0 | 0.00 Modify | 0.1908 | 0.1908 | 0.1908 | 0.0 | 2.04 Other | | 0.01056 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 375642 ave 375642 max 375642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375642 Ave neighs/atom = 93.9105 Neighbor list builds = 1 Dangerous builds = 0 68937.295589047 LAMMPS calculation completed