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 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) Reading potential file ./SM_662785656123_000-files/b'Si_2.meam.spline' with DATE: 2012-02-01 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 = 7.24 ghost atom cutoff = 7.24 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/nsq stencil: none bin: none (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.786 | 6.786 | 6.786 Mbytes v_pe_metal -10.010413 -10.457523 Loop time of 0.000510931 on 1 procs for 21 steps with 4 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 = -10.0104131718 -10.4575226087 -10.457522609 Force two-norm initial, final = 4.85143 1.24274e-05 Force max component initial, final = 2.42459 5.7109e-06 Final line search alpha, max atom move = 1 5.7109e-06 Iterations, force evaluations = 21 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 11.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 5.60 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 70.23 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.58e-05 | | | 12.88 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: 6 ave 6 max 6 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