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 # Using KIM Simulator Model : Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 # For Simulator : LAMMPS 29 Oct 2020 # Running on : LAMMPS 24 Dec 2020 # 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 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 = (-25.000000 -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) Setting atom values ... 5 settings made for charge 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: 4000, page size: 100000 master list distance cutoff = 88.60254 ghost atom cutoff = 88.60254 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair buck/coul/cut, perpetual attributes: half, newton on pair build: half/nsq/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.156 | 6.156 | 6.156 Mbytes v_pe_metal 200.31514 -2.1419745e+100 Loop time of 0.0031087 on 1 procs for 40 steps with 5 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = 200.315143690463 -2.14197447415378e+100 -2.14197447415378e+100 Force two-norm initial, final = 100.12150 3.2741631e+117 Force max component initial, final = 63.392721 2.3151829e+117 Final line search alpha, max atom move = 2.3977005e-135 5.5511151e-18 Iterations, force evaluations = 40 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 21.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001098 | 0.0001098 | 0.0001098 | 0.0 | 3.53 Output | 0.0019589 | 0.0019589 | 0.0019589 | 0.0 | 63.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003617 | | | 11.64 Nlocal: 5.00000 ave 5 max 5 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: 10.0000 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 2.0000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00