LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Created orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) 0 atoms before read 4 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 4 atoms added 4 atoms after read 4 atoms in group all Changing box ... orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/nsq stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.155 | 6.155 | 6.155 Mbytes v_pe_metal -2.9337553 -12.069862 Loop time of 0.0019759 on 1 procs for 31 steps with 4 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.93375525845316 -12.0698620236013 -12.0698620244092 Force two-norm initial, final = 50.930712 0.00016623826 Force max component initial, final = 30.997714 7.2425724e-05 Final line search alpha, max atom move = 1.0000000 7.2425724e-05 Iterations, force evaluations = 31 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0013458 | 0.0013458 | 0.0013458 | 0.0 | 68.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.1e-06 | 6.1e-06 | 6.1e-06 | 0.0 | 0.31 Output | 0.0005546 | 0.0005546 | 0.0005546 | 0.0 | 28.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.94e-05 | | | 3.51 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12.0000 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 3.0000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00