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_503555646986_000-files/b'SiO.1994.vashishta' with DATE: 2015-10-14 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 = 7.5 ghost atom cutoff = 7.5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair vashishta, perpetual attributes: full, newton on 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) = 6.03 | 6.03 | 6.03 Mbytes v_pe_metal 33.329009 0.0047763643 Loop time of 0.000635862 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 = quadratic factors are zero Energy initial, next-to-last, final = 33.3290087059 0.00477636431457 0.00477636431457 Force two-norm initial, final = 27.994 0.103482 Force max component initial, final = 13.8569 0.052069 Final line search alpha, max atom move = 1 0.052069 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 7.35 Neigh | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.30 Comm | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 3.26 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 78.48 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.747e-05 | | | 10.61 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 = 2 Dangerous builds = 0 Total wall time: 0:00:00