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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 1 1 1 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) = 5.478 | 5.478 | 5.478 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 -0.3475278 -820.38082 -820.38082 -820.38082 -820.38082 -3.0673838e-14 -1.423576e-13 -2.0575172e-13 10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.34774608 -746.87988 -746.87988 -746.87988 -746.87988 9.4778158e-14 3.5151005e-13 3.8334582e-13 20 4 0.0053 5.2947 0.0053 5.2947 0.0053 5.2947 -0.34794323 -671.41407 -671.41407 -671.41407 -671.41407 7.253839e-14 -3.015983e-13 -3.604727e-13 30 4 0.00795 5.29205 0.00795 5.29205 0.00795 5.29205 -0.34811876 -593.94181 -593.94181 -593.94181 -593.94181 7.6546491e-14 -5.6384282e-14 -1.4252898e-13 40 4 0.0106 5.2894 0.0106 5.2894 0.0106 5.2894 -0.34827222 -514.42066 -514.42066 -514.42066 -514.42066 -7.7201672e-14 7.6020767e-15 -2.9015208e-15 50 4 0.01325 5.28675 0.01325 5.28675 0.01325 5.28675 -0.34840312 -432.80735 -432.80735 -432.80735 -432.80735 1.2592388e-13 2.1656354e-13 7.4940812e-14 60 4 0.0159 5.2841 0.0159 5.2841 0.0159 5.2841 -0.34851095 -349.05771 -349.05771 -349.05771 -349.05771 3.3942893e-13 2.005573e-13 2.5967659e-13 70 4 0.01855 5.28145 0.01855 5.28145 0.01855 5.28145 -0.34859523 -263.12667 -263.12667 -263.12667 -263.12667 3.124449e-13 5.76242e-13 5.8307997e-13 80 4 0.0212 5.2788 0.0212 5.2788 0.0212 5.2788 -0.34865544 -174.96827 -174.96827 -174.96827 -174.96827 -7.1710208e-14 -2.436625e-13 -3.0065622e-13 90 4 0.02385 5.27615 0.02385 5.27615 0.02385 5.27615 -0.34869105 -84.535601 -84.535601 -84.535601 -84.535601 2.1857365e-13 2.098678e-13 1.5762329e-13 100 4 0.0265 5.2735 0.0265 5.2735 0.0265 5.2735 -0.34917615 -2.3073635 -2.3073635 -2.3073635 -2.3073635 1.2499104e-13 -7.9988005e-14 4.9565815e-14 106 4 0.026565141 5.2734349 0.026565141 5.2734349 0.026565141 5.2734349 -0.34917616 -9.2561222e-13 -7.0342006e-13 -8.1854515e-13 -1.2548714e-12 7.4460894e-14 -7.6504302e-13 -8.3545666e-13 Loop time of 0.0310879 on 1 procs for 106 steps with 4 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -0.347527804201 -0.349176156327 -0.349176156327 Force two-norm initial, final = 0.228694 2.52881e-16 Force max component initial, final = 0.228694 2.52881e-16 Final line search alpha, max atom move = 1 2.52881e-16 Iterations, force evaluations = 106 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027239 | 0.027239 | 0.027239 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 2.85 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.99 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.002637 | | | 8.48 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2402 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2402 Ave neighs/atom = 600.5 Neighbor list builds = 0 Dangerous builds = 0 Final pressure = -9.25612219722466e-13 bar Cohesive energy = 0.0872940390818003 eV/atom Equilibrium lattice constant = 5.2468697175956 angstrom Total wall time: 0:00:00