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_720598599889_000-files/b'SiC.gw.zbl' 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/zbl, 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 -2.35235 -12.816651 Loop time of 0.002841 on 1 procs for 76 steps with 6 atoms 352.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.35234995373 -12.8166510168 -12.8166510177 Force two-norm initial, final = 25.4407 1.18771 Force max component initial, final = 15.0406 0.592004 Final line search alpha, max atom move = 0.0211147 0.0125 Iterations, force evaluations = 76 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 41.55 Neigh | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.03 Comm | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 3.76 Output | 0.001323 | 0.001323 | 0.001323 | 0.0 | 46.57 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002298 | | | 8.09 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: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 4.33333 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00