LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Created orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) 0 atoms before read 5 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 5 atoms added 5 atoms after read 5 atoms in group all Changing box ... orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_430846853065_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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/nsq stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.156 | 6.156 | 6.156 Mbytes v_pe_metal 653.91044 -11.673165 Loop time of 0.0646368 on 1 procs for 49 steps with 5 atoms 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 653.910438972213 -11.6731651858239 -11.6731651868317 Force two-norm initial, final = 1506.6056 2.2001775e-05 Force max component initial, final = 650.55165 1.3893541e-05 Final line search alpha, max atom move = 1.0000000 1.3893541e-05 Iterations, force evaluations = 49 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035812 | 0.035812 | 0.035812 | 0.0 | 55.40 Neigh | 8.98e-06 | 8.98e-06 | 8.98e-06 | 0.0 | 0.01 Comm | 0.00032259 | 0.00032259 | 0.00032259 | 0.0 | 0.50 Output | 0.025406 | 0.025406 | 0.025406 | 0.0 | 39.31 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003088 | | | 4.78 Nlocal: 5.00000 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20.0000 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 4.0000000 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00