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 14.22741 -5.6522473 Loop time of 0.047477 on 1 procs for 2000 steps with 4 atoms 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 14.2274097724 -5.65224722663 -5.65224725411 Force two-norm initial, final = 85.9688 0.00788801 Force max component initial, final = 43.0454 0.00422419 Final line search alpha, max atom move = 1 0.00422419 Iterations, force evaluations = 2000 4101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009798 | 0.009798 | 0.009798 | 0.0 | 20.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023799 | 0.0023799 | 0.0023799 | 0.0 | 5.01 Output | 0.03103 | 0.03103 | 0.03103 | 0.0 | 65.36 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004269 | | | 8.99 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 = 1 Dangerous builds = 0 Total wall time: 0:00:00