LAMMPS (12 Dec 2018) 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 ... 5 atoms Reading potential file ./SM_720598599889_000-files/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 binsize = 2.25, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair gw/zbl, 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 7.7787171 -10.645453 Loop time of 0.00270414 on 1 procs for 75 steps with 5 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 = 7.77871709267 -10.6454458949 -10.6454526256 Force two-norm initial, final = 81.9221 0.756619 Force max component initial, final = 46.0228 0.402786 Final line search alpha, max atom move = 0.0154535 0.00622445 Iterations, force evaluations = 75 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 35.68 Neigh | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.88 Comm | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 3.76 Output | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 51.97 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002084 | | | 7.71 Nlocal: 5 ave 5 max 5 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: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 2.8 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00