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) Reading potential file ./SM_622320990752_000-files/b'Si_1.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 = 6.5 ghost atom cutoff = 6.5 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 -15.493694 -17.290227 Loop time of 0.000735998 on 1 procs for 25 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 = -15.4936941256 -17.290227292 -17.2902272922 Force two-norm initial, final = 3.74442 4.86016e-05 Force max component initial, final = 1.66072 1.95574e-05 Final line search alpha, max atom move = 1 1.95574e-05 Iterations, force evaluations = 25 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 29.67 Neigh | 1.1921e-06 | 1.1921e-06 | 1.1921e-06 | 0.0 | 0.16 Comm | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 3.11 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 57.37 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.129e-05 | | | 9.69 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 FullNghs: 30 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30 Ave neighs/atom = 5 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00