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_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 -6.8300486 -15.962946 Loop time of 0.0059402 on 1 procs for 141 steps with 7 atoms 168.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6.83004859472 -15.9629456117 -15.962945613 Force two-norm initial, final = 28.3371 0.612973 Force max component initial, final = 12.0726 0.221597 Final line search alpha, max atom move = 0.0141021 0.003125 Iterations, force evaluations = 141 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 40.48 Neigh | 2.3842e-06 | 2.3842e-06 | 2.3842e-06 | 0.0 | 0.04 Comm | 0.000319 | 0.000319 | 0.000319 | 0.0 | 5.37 Output | 0.0026844 | 0.0026844 | 0.0026844 | 0.0 | 45.19 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005298 | | | 8.92 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: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 4.57143 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00