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 = 5.6567473 5.6567473 5.6567473 Created orthogonal box = (0 0 0) to (56.567473 56.567473 56.567473) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (56.567473 56.567473 56.567473) create_atoms CPU = 0.001 seconds Initial system volume: 181009.067255597 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_350526375143_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 = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30543.052 -30543.052 -30804.797 -30804.797 253.15 253.15 181009.07 181009.07 1544.5505 1544.5505 1000 -30256.978 -30256.978 -30518.424 -30518.424 252.86158 252.86158 182075.29 182075.29 356.19267 356.19267 Loop time of 19.1076 on 1 procs for 1000 steps with 8000 atoms Performance: 4.522 ns/day, 5.308 hours/ns, 52.335 timesteps/s, 418.681 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.817 | 18.817 | 18.817 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022164 | 0.022164 | 0.022164 | 0.0 | 0.12 Output | 0.00013476 | 0.00013476 | 0.00013476 | 0.0 | 0.00 Modify | 0.24771 | 0.24771 | 0.24771 | 0.0 | 1.30 Other | | 0.02061 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.805800923193, Press = 5.1407781483604 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 = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30256.978 -30256.978 -30518.424 -30518.424 252.86158 252.86158 182075.29 182075.29 356.19267 356.19267 2000 -30262.675 -30262.675 -30527.585 -30527.585 256.21049 256.21049 182099.08 182099.08 213.85394 213.85394 Loop time of 18.7179 on 1 procs for 1000 steps with 8000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.425 timesteps/s, 427.399 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.432 | 18.432 | 18.432 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 0.12 Output | 0.00011327 | 0.00011327 | 0.00011327 | 0.0 | 0.00 Modify | 0.24256 | 0.24256 | 0.24256 | 0.0 | 1.30 Other | | 0.02022 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 182130.371067402 LAMMPS calculation completed ompleted