LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 4 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 4 atoms added 4 atoms after read 4 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 = 6.8 ghost atom cutoff = 6.8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.155 | 6.155 | 6.155 Mbytes v_pe_metal -15.352932 -16.487537 Loop time of 0.0333941 on 1 procs for 20 steps with 4 atoms 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15.3529318004 -16.4875371209 -16.4875371213 Force two-norm initial, final = 7.56115 2.56533e-05 Force max component initial, final = 4.98233 1.66996e-05 Final line search alpha, max atom move = 1 1.66996e-05 Iterations, force evaluations = 20 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032801 | 0.032801 | 0.032801 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.11 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 1.37 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.871e-05 | | | 0.30 Nlocal: 4 ave 4 max 4 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 3 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00