LAMMPS (31 Mar 2017) Lattice spacing in x,y,z = 5.3 5.3 5.3 Created orthogonal box = (0 0 0) to (5.3 5.3 5.3) 1 by 1 by 1 MPI processor grid Created 4 atoms WARNING: Resetting reneighboring criteria during minimization (../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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 4 0 5.3 0 5.3 0 5.3 -0.28300668 -116.11038 -116.11038 -116.11038 -116.11038 3.8321788e-14 -1.6189223e-14 -7.7008197e-14 10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.2830282 -38.097092 -38.097092 -38.097092 -38.097092 -6.2709127e-14 2.3367465e-14 2.8855166e-14 20 4 0.0039198192 5.2960802 0.0039198192 5.2960802 0.0039198192 5.2960802 -0.28303075 -1.7339093e-11 -1.7375586e-11 -1.7330172e-11 -1.7311521e-11 -2.6856332e-13 -2.1475375e-13 -3.0134636e-13 25 4 0.0039198192 5.2960802 0.0039198192 5.2960802 0.0039198192 5.2960802 -0.28303075 -7.4673686e-12 -7.5395921e-12 -7.3944859e-12 -7.4680279e-12 -3.2167261e-13 -2.7524125e-13 -2.3619138e-13 Loop time of 0.00240517 on 1 procs for 25 steps with 4 atoms 166.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -0.283006680007 -0.283030746231 -0.283030746231 Force two-norm initial, final = 0.0323675 2.07549e-15 Force max component initial, final = 0.0323675 2.07549e-15 Final line search alpha, max atom move = 1 2.07549e-15 Iterations, force evaluations = 25 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002032 | 0.002032 | 0.002032 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 2.87 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 2.54 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.17 Other | | 0.0002389 | | | 9.93 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 132.5 Neighbor list builds = 0 Dangerous builds = 0 Final pressure = -7.46736863670149e-12 bar Cohesive energy = 0.070757686557709 eV/atom Equilibrium lattice constant = 5.29216036151419 angstrom Total wall time: 0:00:00