LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Created orthogonal box = (-25 -25 -25) to (25 25 25) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... orthogonal box = (-25 -25 -25) to (25 25 25) 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 -25 -25) to (25 25 25) orthogonal box = (-25 -25 -25) to (25 25 25) orthogonal box = (-25 -25 -25) to (25 25 25) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.19615 ghost atom cutoff = 8.19615 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/nsq/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.655 | 8.655 | 8.655 Mbytes v_pe_metal -18.023953 -20.568499 Loop time of 0.00139189 on 1 procs for 58 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18.0239530531 -20.5684994925 -20.5684994926 Force two-norm initial, final = 5.28262 1.43808e-05 Force max component initial, final = 2.23744 8.26782e-06 Final line search alpha, max atom move = 1 8.26782e-06 Iterations, force evaluations = 58 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 12.66 Neigh | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.07 Comm | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 5.16 Output | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 73.52 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001197 | | | 8.60 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 2.5 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00