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_184524061456_000-files/Si.tersoff.modc with DATE: 2016-11-09 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 = 5.20569 ghost atom cutoff = 5.20569 binsize = 2.60285, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/mod/c, 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) = 5.092 | 5.092 | 5.092 Mbytes PotEng -4.8168833 -5.2715414 Loop time of 0.000281811 on 1 procs for 17 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 = -4.81688331095 -5.27154137115 -5.27154137875 Force two-norm initial, final = 2.49084 0.000155543 Force max component initial, final = 1.51893 8.34468e-05 Final line search alpha, max atom move = 1 8.34468e-05 Iterations, force evaluations = 17 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 17.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 10.07 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 58.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.029e-05 | | | 14.30 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