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_606253546840_000-files/b'SiC.gw' with DATE: 2016-05-06 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 = 4.5 ghost atom cutoff = 4.5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair gw, 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 19.205065 -10.436696 Loop time of 0.00483704 on 1 procs for 160 steps with 6 atoms 206.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 19.2050649784 -10.4366962318 -10.4366962318 Force two-norm initial, final = 93.0205 3.33134e-05 Force max component initial, final = 52.3987 1.33125e-05 Final line search alpha, max atom move = 1 1.33125e-05 Iterations, force evaluations = 160 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001224 | 0.001224 | 0.001224 | 0.0 | 25.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 3.69 Output | 0.0030496 | 0.0030496 | 0.0030496 | 0.0 | 63.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003848 | | | 7.96 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: 0 ave 0 max 0 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 = 0 Dangerous builds = 0 Total wall time: 0:00:00