LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Created orthogonal box = (-25 -25 -25) to (25 25 25) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... orthogonal box = (-25 -25 -25) to (25 25 25) 0 atoms before read 7 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 7 atoms added 7 atoms after read 7 atoms in group all Changing box ... orthogonal box = (-25 -25 -25) to (25 25 25) orthogonal box = (-25 -25 -25) to (25 25 25) orthogonal box = (-25 -25 -25) to (25 25 25) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 5.77118 ghost atom cutoff = 5.77118 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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 -22.673887 -29.696935 Loop time of 0.0019691 on 1 procs for 49 steps with 7 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 = -22.6738874313 -29.6969344977 -29.6969345005 Force two-norm initial, final = 10.7406 7.85714e-05 Force max component initial, final = 4.10036 3.32491e-05 Final line search alpha, max atom move = 1 3.32491e-05 Iterations, force evaluations = 49 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 40.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 2.81 Output | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 50.59 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001183 | | | 6.01 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