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 6 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 6 atoms added 6 atoms after read 6 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_186459956893_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 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 = 5 ghost atom cutoff = 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 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 38.489736 -14.331035 Loop time of 0.039419 on 1 procs for 34 steps with 6 atoms 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 38.4897356142867 -14.3310354595105 -14.3310354600752 Force two-norm initial, final = 135.79358 6.1801614e-05 Force max component initial, final = 61.943817 3.1849456e-05 Final line search alpha, max atom move = 1.0000000 3.1849456e-05 Iterations, force evaluations = 34 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02344 | 0.02344 | 0.02344 | 0.0 | 59.46 Neigh | 8.91e-06 | 8.91e-06 | 8.91e-06 | 0.0 | 0.02 Comm | 0.00017245 | 0.00017245 | 0.00017245 | 0.0 | 0.44 Output | 0.013966 | 0.013966 | 0.013966 | 0.0 | 35.43 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001831 | | | 4.65 Nlocal: 6.00000 ave 6 max 6 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: 30.0000 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30 Ave neighs/atom = 5.0000000 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00