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 3 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 3 atoms added 3 atoms after read 3 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 -1.1719365 -2.8869999 Loop time of 0.000102043 on 1 procs for 5 steps with 3 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 = -1.1719365128 -2.88699988563 -2.88699988575 Force two-norm initial, final = 21.0166 1.72279e-08 Force max component initial, final = 12.6715 1.03872e-08 Final line search alpha, max atom move = 1 1.03872e-08 Iterations, force evaluations = 5 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 15.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 8.88 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 50.23 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.575e-05 | | | 25.23 Nlocal: 3 ave 3 max 3 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00