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 ... 7 atoms 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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.96 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.225 | 5.225 | 5.225 Mbytes PotEng -20.065317 -21.337065 Loop time of 0.00079298 on 1 procs for 18 steps with 7 atoms 1261.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20.0653165171 -21.3370612288 -21.3370653335 Force two-norm initial, final = 6.37069 0.00501103 Force max component initial, final = 2.71793 0.00244038 Final line search alpha, max atom move = 1 0.00244038 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 52.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 2.89 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 37.31 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.674e-05 | | | 7.16 Nlocal: 7 ave 7 max 7 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: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42 Ave neighs/atom = 6 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00