LAMMPS (30 Apr 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.27002 13.4665 75.12 Created orthogonal box = (-100 -100 -50) to (100 100 50) 1 by 2 by 1 MPI processor grid Created 1890 atoms create_atoms CPU = 0.000705004 secs Reading potential file bn.extep with DATE: 2017-11-28 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 = 4.2 ghost atom cutoff = 4.2 binsize = 2.1, bins = 96 96 48 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair extep, perpetual attributes: full, newton on, ghost 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) = 5.291 | 5.291 | 5.291 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 0 0 0 0 1 0 0 0 0 0 Loop time of 9.17912e-05 on 2 procs for 1 steps with 1890 atoms 50.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = search direction is not downhill Energy initial, next-to-last, final = 0 0 0 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 0 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1948e-05 | 3.2425e-05 | 3.2902e-05 | 0.0 | 35.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.049e-05 | 1.0848e-05 | 1.1206e-05 | 0.0 | 11.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.852e-05 | | | 52.86 Nlocal: 945 ave 945 max 945 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 129 ave 129 max 129 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 1891 ave 1891 max 1891 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3782 Ave neighs/atom = 2.00106 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... 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