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_773333226968_000-files/b'Si.tersoff.mod' with DATE: 2013-07-26 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 = 5.3 ghost atom cutoff = 5.3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/mod, 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 -20.572022 -22.541842 Loop time of 0.00191092 on 1 procs for 31 steps with 7 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 = -20.5720221495 -22.541842495 -22.5418424959 Force two-norm initial, final = 3.98147 0.000112323 Force max component initial, final = 1.65613 4.78153e-05 Final line search alpha, max atom move = 1 4.78153e-05 Iterations, force evaluations = 31 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 61.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 1.92 Output | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 31.80 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.012e-05 | | | 4.72 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: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42 Ave neighs/atom = 6 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00