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 -7.9394881 -11.304485 Loop time of 0.0657821 on 1 procs for 2000 steps with 6 atoms 106.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7.93948810934 -11.3044853793 -11.3044854397 Force two-norm initial, final = 15.8361 0.0124663 Force max component initial, final = 8.17546 0.0087945 Final line search alpha, max atom move = 1 0.0087945 Iterations, force evaluations = 2000 4162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013118 | 0.013118 | 0.013118 | 0.0 | 19.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027432 | 0.0027432 | 0.0027432 | 0.0 | 4.17 Output | 0.045377 | 0.045377 | 0.045377 | 0.0 | 68.98 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004544 | | | 6.91 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 = 1 Dangerous builds = 0 Total wall time: 0:00:00