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 7 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 7 atoms added 7 atoms after read 7 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 -7.959135 -16.202629 Loop time of 0.00530887 on 1 procs for 93 steps with 7 atoms 188.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7.95913497453 -16.2026291611 -16.2026291626 Force two-norm initial, final = 26.18 1.32972 Force max component initial, final = 11.271 0.812017 Final line search alpha, max atom move = 0.0153938 0.0125 Iterations, force evaluations = 93 337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029287 | 0.0029287 | 0.0029287 | 0.0 | 55.17 Neigh | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.02 Comm | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 3.87 Output | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 34.39 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003479 | | | 6.55 Nlocal: 7 ave 7 max 7 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40 Ave neighs/atom = 5.71429 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00