LAMMPS (12 Dec 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.05 4.05 4.05) 2 by 1 by 2 MPI processor grid Lattice spacing in x,y,z = 4.05 4.05 4.05 Created 4 atoms Time spent = 0.0205349 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eam/fs, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.272 | 4.272 | 4.272 Mbytes Step PotEng c_total_energy c_total_energy_sum 0 -13.642432 -13.642432 -13.642432 1 -13.642624 -13.642624 -13.642624 2 -13.642628 -13.642628 -13.642628 3 -13.642628 -13.642628 -13.642628 4 -13.642628 -13.642628 -13.642628 5 -13.642628 -13.642628 -13.642628 6 -13.642628 -13.642628 -13.642628 7 -13.642628 -13.642628 -13.642628 Loop time of 0.00176661 on 4 procs for 7 steps with 4 atoms 66.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -13.6424321597 -13.6426278149 -13.6426278149 Force two-norm initial, final = 0.333913 4.46608e-14 Force max component initial, final = 0.333913 4.46416e-14 Final line search alpha, max atom move = 1 4.46416e-14 Iterations, force evaluations = 7 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00047816 | 0.0004927 | 0.0005058 | 0.0 | 27.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006393 | 0.00065354 | 0.00066958 | 0.0 | 36.99 Output | 0.00016323 | 0.00017523 | 0.00020445 | 0.0 | 9.92 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004451 | | | 25.20 Nlocal: 1 ave 1 max 1 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 549 ave 549 max 549 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 70 ave 83 max 55 min Histogram: 1 0 1 0 0 0 0 0 1 1 Total # of neighbors = 280 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 ############################################################ Energy from PE (direct): -13.6426278148745 Energy from PE/ATOM (summation): -13.6426278148744 ############################################################ Total wall time: 0:00:00