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 7 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 7 atoms added 7 atoms after read 7 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) = 6.787 | 6.787 | 6.787 Mbytes v_pe_metal -21.186415 -22.96247 Loop time of 0.00316286 on 1 procs for 63 steps with 7 atoms 316.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -21.1864148028 -22.9624702461 -22.962470247 Force two-norm initial, final = 3.48082 0.000107936 Force max component initial, final = 2.16315 5.46599e-05 Final line search alpha, max atom move = 1 5.46599e-05 Iterations, force evaluations = 63 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 31.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 2.77 Output | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 59.72 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002024 | | | 6.40 Nlocal: 7 ave 7 max 7 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: 21 ave 21 max 21 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42 Ave neighs/atom = 6 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00