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 = 4.98917 4.98917 4.98917 Created orthogonal box = (0 0 0) to (49.8917 49.8917 49.8917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.8917 49.8917 49.8917) create_atoms CPU = 0.001 seconds Initial system volume: 124189.510730659 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_961101070310_000#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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, 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) = 7.005 | 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 0 -8014.324 -8014.324 -8165.8565 -8165.8565 293.15 293.15 124189.51 124189.51 1303.2859 1303.2859 1000 -7861.647 -7861.647 -8019.9709 -8019.9709 306.28814 306.28814 123389.69 123389.69 -22.333237 -22.333237 Loop time of 23.3631 on 1 procs for 1000 steps with 4000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.803 timesteps/s, 171.210 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 | 23.092 | 23.092 | 23.092 | 0.0 | 98.84 Neigh | 0.09374 | 0.09374 | 0.09374 | 0.0 | 0.40 Comm | 0.03239 | 0.03239 | 0.03239 | 0.0 | 0.14 Output | 0.00011819 | 0.00011819 | 0.00011819 | 0.0 | 0.00 Modify | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.56 Other | | 0.01359 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 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: 949600 ave 949600 max 949600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 949600 Ave neighs/atom = 237.4 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.195439701144, Press = 8.62325169913916 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7861.647 -7861.647 -8019.9709 -8019.9709 306.28814 306.28814 123389.69 123389.69 -22.333237 -22.333237 2000 -7849.1703 -7849.1703 -7999.1618 -7999.1618 290.16875 290.16875 123552.39 123552.39 454.77767 454.77767 Loop time of 24.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.517 ns/day, 6.825 hours/ns, 40.703 timesteps/s, 162.811 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 | 24.275 | 24.275 | 24.275 | 0.0 | 98.80 Neigh | 0.09695 | 0.09695 | 0.09695 | 0.0 | 0.39 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 0.14 Output | 8.3568e-05 | 8.3568e-05 | 8.3568e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.60 Other | | 0.01544 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 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: 947532 ave 947532 max 947532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947532 Ave neighs/atom = 236.883 Neighbor list builds = 4 Dangerous builds = 0 123635.471073179 LAMMPS calculation completed d