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_887826436433_000-files/b'SiO.1990.vashishta' with DATE: 2015-10-14 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 = 12 ghost atom cutoff = 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair vashishta, 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 159.03076 5.3290705e-15 Loop time of 0.00339389 on 1 procs for 158 steps with 6 atoms 294.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 159.03075773 5.3290705182e-15 5.3290705182e-15 Force two-norm initial, final = 69.2873 4.72699e-08 Force max component initial, final = 27.6436 2.3053e-08 Final line search alpha, max atom move = 0.5 1.15265e-08 Iterations, force evaluations = 158 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 5.63 Neigh | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.12 Comm | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 3.15 Output | 0.0028586 | 0.0028586 | 0.0028586 | 0.0 | 84.23 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002334 | | | 6.88 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: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 3.33333 Neighbor list builds = 6 Dangerous builds = 0 Total wall time: 0:00:00