LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 # For Simulator : LAMMPS 15 May 2015 # Running on : LAMMPS 19 Mar 2020 # 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 5 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 5 atoms added 5 atoms after read 5 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: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/nsq stencil: none bin: none (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.54 | 11.54 | 11.54 Mbytes v_pe_metal 18.497951 -12.065358 Loop time of 0.000988007 on 1 procs for 38 steps with 5 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 = 18.4979514673 -12.0653582236 -12.0653582241 Force two-norm initial, final = 90.4303 3.92722e-05 Force max component initial, final = 46.996 2.02276e-05 Final line search alpha, max atom move = 1 2.02276e-05 Iterations, force evaluations = 38 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 25.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.63 Output | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 69.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.174e-05 | | | 5.24 Nlocal: 5 ave 5 max 5 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00