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_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 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 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 = (-25.000000 -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 = 8.1961461 ghost atom cutoff = 8.1961461 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, 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) = 8.656 | 8.656 | 8.656 Mbytes v_pe_metal -14.251254 -21.146068 Loop time of 0.0014773 on 1 procs for 58 steps with 7 atoms 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.2512535703677 -21.1460678803033 -21.1460678808286 Force two-norm initial, final = 15.764212 7.5327733e-05 Force max component initial, final = 8.6004654 3.7563236e-05 Final line search alpha, max atom move = 1.0000000 3.7563236e-05 Iterations, force evaluations = 58 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0002226 | 0.0002226 | 0.0002226 | 0.0 | 15.07 Neigh | 8.0001e-07 | 8.0001e-07 | 8.0001e-07 | 0.0 | 0.05 Comm | 9.401e-06 | 9.401e-06 | 9.401e-06 | 0.0 | 0.64 Output | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 79.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-05 | | | 5.23 Nlocal: 7.00000 ave 7 max 7 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: 21.0000 ave 21 max 21 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21 Ave neighs/atom = 3.0000000 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00