LAMMPS (8 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5 2.16506 1000 Created triclinic box = (0 0 0) to (2.5 2.16506 1000) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 0.000103951 secs WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 binsize = 3.4, bins = 2 1 295 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (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 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.2 | 11.2 | 11.2 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.622772 -434.36607 -651.5491 -651.5491 -4.9316713e-12 100 2 2.475 -14.656159 -223.33784 -335.00676 -335.00676 8.6080557e-11 196 2 2.4513409 -14.666917 -1.501705e-09 -1.9512748e-09 -2.5538403e-09 2.0980729e-10 Loop time of 0.006109 on 1 procs for 196 steps with 2 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.6227722143 -14.6669174266 -14.6669174266 Force two-norm initial, final = 3.11288 1.05525e-11 Force max component initial, final = 2.20114 7.46174e-12 Final line search alpha, max atom move = 1 7.46174e-12 Iterations, force evaluations = 196 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050712 | 0.0050712 | 0.0050712 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 5.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.29 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 1.04 Other | | 0.0006402 | | | 10.48 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 194 ave 194 max 194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57 ave 57 max 57 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114 ave 114 max 114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114 Ave neighs/atom = 57 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -1.95127480702633e-06 bar*angstrom Cohesive energy = 7.33345871329671 eV/atom Equilibrium lattice constant = 2.45134089541826 angstrom Total wall time: 0:00:00