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 ... 4 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) = 5.117 | 5.117 | 5.117 Mbytes PotEng -5.5041926 -8.381268 Loop time of 0.00148392 on 1 procs for 82 steps with 4 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 = -5.50419263827 -8.38126532874 -8.38126802649 Force two-norm initial, final = 9.53137 1.11761 Force max component initial, final = 5.81725 0.556413 Final line search alpha, max atom move = 0.051658 0.0287432 Iterations, force evaluations = 82 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 22.08 Neigh | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.47 Comm | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 5.35 Output | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 60.72 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000169 | | | 11.39 Nlocal: 4 ave 4 max 4 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 2.5 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00