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_444207127575_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 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 = 4.5 ghost atom cutoff = 4.5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.5 pair build: full/nsq/ghost 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 -6.9649418 -8.1030933 Loop time of 0.30521 on 1 procs for 57 steps with 5 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6.96494184993638 -8.10309325904929 -8.10309325904929 Force two-norm initial, final = 12.989035 1.4042765 Force max component initial, final = 7.2228427 0.57557199 Final line search alpha, max atom move = 5.1778619e-09 2.9802322e-09 Iterations, force evaluations = 57 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2847 | 0.2847 | 0.2847 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001566 | 0.001566 | 0.001566 | 0.0 | 0.51 Output | 0.011764 | 0.011764 | 0.011764 | 0.0 | 3.85 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007181 | | | 2.35 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 = 0 Dangerous builds = 0 Total wall time: 0:00:00