LAMMPS (8 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (-25 -25 -25) to (25 25 25) 1 by 1 by 1 MPI processor grid reading atoms ... 3 atoms Reading potential file ./SM_606253546840_000-files/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 binsize = 2.25, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair gw, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes PotEng -4.039729 -5.6488485 Loop time of 0.000720978 on 1 procs for 48 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 = -4.03972897632 -5.64884359506 -5.64884852013 Force two-norm initial, final = 5.81667 0.142 Force max component initial, final = 3.12411 0.0870059 Final line search alpha, max atom move = 1 0.0870059 Iterations, force evaluations = 48 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 20.07 Neigh | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.83 Comm | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 8.47 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 55.72 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001075 | | | 14.91 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 1.33333 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00