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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, 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) = 5.556 | 5.556 | 5.556 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 -0.35304835 -886.1312 -886.1312 -886.1312 -886.1312 -1.3462533e-15 -3.0114029e-13 -4.246418e-13 10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.35328487 -812.0746 -812.0746 -812.0746 -812.0746 4.679593e-14 -1.2650833e-12 -1.2332269e-12 20 4 0.0053 5.2947 0.0053 5.2947 0.0053 5.2947 -0.35350005 -736.03011 -736.03011 -736.03011 -736.03011 -1.9248093e-13 9.4548656e-13 8.6392844e-13 30 4 0.00795 5.29205 0.00795 5.29205 0.00795 5.29205 -0.35369343 -657.95562 -657.95562 -657.95562 -657.95562 -5.5309255e-14 -3.218756e-13 -4.7579584e-13 40 4 0.0106 5.2894 0.0106 5.2894 0.0106 5.2894 -0.35386452 -577.80815 -577.80815 -577.80815 -577.80815 -1.193138e-13 -5.7856278e-13 -5.6186405e-13 50 4 0.01325 5.28675 0.01325 5.28675 0.01325 5.28675 -0.35401283 -495.54386 -495.54386 -495.54386 -495.54386 -6.3702814e-14 2.9752618e-13 2.7414274e-13 60 4 0.0159 5.2841 0.0159 5.2841 0.0159 5.2841 -0.35413788 -411.11801 -411.11801 -411.11801 -411.11801 3.0789926e-13 1.3450022e-12 1.1962642e-12 70 4 0.01855 5.28145 0.01855 5.28145 0.01855 5.28145 -0.35423913 -324.48496 -324.48496 -324.48496 -324.48496 4.3971857e-13 8.8536682e-13 9.6443346e-13 80 4 0.0212 5.2788 0.0212 5.2788 0.0212 5.2788 -0.35431609 -235.59814 -235.59814 -235.59814 -235.59814 7.737392e-14 -1.4971111e-12 -1.4845598e-12 90 4 0.02385 5.27615 0.02385 5.27615 0.02385 5.27615 -0.35436821 -144.41003 -144.41003 -144.41003 -144.41003 4.8348644e-13 8.7240264e-13 8.8529167e-13 100 4 0.0265 5.2735 0.0265 5.2735 0.0265 5.2735 -0.35439498 -50.872155 -50.872155 -50.872155 -50.872155 -1.089064e-13 1.9817166e-13 -1.0486702e-14 110 4 0.027913539 5.2720865 0.027913539 5.2720865 0.027913539 5.2720865 -0.35439869 -1.1358422e-12 -6.7561484e-13 -1.0008127e-12 -1.7310991e-12 -4.0937559e-14 -5.452758e-13 -4.7769827e-13 Loop time of 0.041713 on 1 procs for 110 steps with 4 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.353048353159 -0.354398691542 -0.354398691542 Force two-norm initial, final = 0.247023 3.09998e-16 Force max component initial, final = 0.247023 3.09998e-16 Final line search alpha, max atom move = 1 3.09998e-16 Iterations, force evaluations = 110 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036614 | 0.036614 | 0.036614 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001169 | 0.001169 | 0.001169 | 0.0 | 2.80 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.81 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.04 Other | | 0.003574 | | | 8.57 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4810 Ave neighs/atom = 1202.5 Neighbor list builds = 0 Dangerous builds = 0 Final pressure = -1.13584222293789e-12 bar Cohesive energy = 0.0885996728855125 eV/atom Equilibrium lattice constant = 5.24417292216779 angstrom Total wall time: 0:00:00