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 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) Setting atom values ... 4 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) = 6.155 | 6.155 | 6.155 Mbytes v_pe_metal 132.57314 -2.4210323e+94 Loop time of 0.0025615 on 1 procs for 30 steps with 4 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 132.573138239295 -2.42103234654606e+94 -2.42103234654606e+94 Force two-norm initial, final = 235.82565 3.7770348e+110 Force max component initial, final = 148.96599 2.1806721e+110 Final line search alpha, max atom move = 8.1459146e-127 1.7763568e-16 Iterations, force evaluations = 30 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0003762 | 0.0003762 | 0.0003762 | 0.0 | 14.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.98e-05 | 6.98e-05 | 6.98e-05 | 0.0 | 2.72 Output | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 69.56 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003336 | | | 13.02 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: 6.00000 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 1.5000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00