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_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 -4.3762654 -7.5090763 Loop time of 0.00141096 on 1 procs for 47 steps with 4 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 = -4.37626540253 -7.5090763409 -7.50907634091 Force two-norm initial, final = 11.7474 2.609e-05 Force max component initial, final = 8.63838 2.04949e-05 Final line search alpha, max atom move = 1 2.04949e-05 Iterations, force evaluations = 47 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 34.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 6.29 Output | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 49.54 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001335 | | | 9.46 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 = 0 Dangerous builds = 0 Total wall time: 0:00:00