LAMMPS (11 Aug 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: Using 'neigh_modify every 1 delay 0 check yes' setting 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, 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 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) = 5.438 | 5.438 | 5.438 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 -0.34488839 -782.21656 -782.21656 -782.21656 -782.21656 -1.3381633e-14 -6.7746795e-14 -5.2213891e-14 10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.34509659 -740.22186 -740.22186 -740.22186 -740.22186 5.6429223e-14 -1.3307664e-13 -1.0105708e-13 20 4 0.0053 5.2947 0.0053 5.2947 0.0053 5.2947 -0.34529171 -663.52687 -663.52687 -663.52687 -663.52687 -1.2523301e-13 -3.6443994e-13 -3.57584e-13 30 4 0.00795 5.29205 0.00795 5.29205 0.00795 5.29205 -0.34546489 -584.79534 -584.79534 -584.79534 -584.79534 -3.2671951e-14 2.4546306e-13 1.2358552e-13 40 4 0.0106 5.2894 0.0106 5.2894 0.0106 5.2894 -0.34561564 -503.9842 -503.9842 -503.9842 -503.9842 -1.3529016e-13 -1.5172303e-13 -1.9081766e-13 50 4 0.01325 5.28675 0.01325 5.28675 0.01325 5.28675 -0.34574347 -421.04955 -421.04955 -421.04955 -421.04955 -1.0395467e-13 4.0461458e-13 3.4996439e-13 60 4 0.0159 5.2841 0.0159 5.2841 0.0159 5.2841 -0.34584788 -335.94657 -335.94657 -335.94657 -335.94657 2.9110629e-13 9.2809851e-13 8.9139774e-13 70 4 0.01855 5.28145 0.01855 5.28145 0.01855 5.28145 -0.34592836 -248.62955 -248.62955 -248.62955 -248.62955 3.6326163e-13 4.4078263e-13 4.6486084e-13 80 4 0.0212 5.2788 0.0212 5.2788 0.0212 5.2788 -0.34598439 -159.05183 -159.05183 -159.05183 -159.05183 2.2203131e-14 1.3029122e-13 1.3014196e-13 90 4 0.02385 5.27615 0.02385 5.27615 0.02385 5.27615 -0.34601544 -67.165825 -67.165825 -67.165825 -67.165825 3.801592e-13 2.9292408e-13 2.8116309e-13 100 4 0.025745454 5.2742545 0.025745454 5.2742545 0.025745454 5.2742545 -0.34602203 3.4322387e-12 3.5636056e-12 3.7304879e-12 3.0026226e-12 3.3543911e-13 3.3234273e-13 3.7107575e-13 101 4 0.025745454 5.2742545 0.025745454 5.2742545 0.025745454 5.2742545 -0.34602203 3.4322387e-12 3.5636056e-12 3.7304879e-12 3.0026226e-12 3.3543911e-13 3.3234273e-13 3.7107575e-13 Loop time of 0.0118771 on 1 procs for 101 steps with 4 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -0.344888393376 -0.34602203398 -0.34602203398 Force two-norm initial, final = 0.218055 9.38288e-16 Force max component initial, final = 0.218055 9.38288e-16 Final line search alpha, max atom move = 1 9.38288e-16 Iterations, force evaluations = 101 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010432 | 0.010432 | 0.010432 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 2.69 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 1.62 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.09 Other | | 0.000922 | | | 7.76 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1706 ave 1706 max 1706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706 Ave neighs/atom = 426.5 Neighbor list builds = 0 Dangerous builds = 0 Final pressure = 3.43223869420604e-12 bar Cohesive energy = 0.086505508495055 eV/atom Equilibrium lattice constant = 5.24850909124948 angstrom Total wall time: 0:00:00