LAMMPS (28 Oct 2012) units real dimension 3 boundary p p p lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.376 5.376 5.376 region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0 0 0) to (21.504 21.504 21.504) 2 by 2 by 2 MPI processor grid create_atoms 1 box Created 256 atoms mass 1 39.948 pair_style lj/cut 13.0 pair_coeff * * 0.2381 3.405 timestep 4 thermo 10 # equilibration and thermalization thermo_style custom step press vol etotal fix 1 all box/relax iso 0.0 vmax 0.001 minimize 0.0 0.0 1000 1000 WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) Setting up minimization ... Memory usage per processor = 2.74914 Mbytes Step Press Volume TotEng 0 -1534.4895 9943.923 -505.75228 10 -939.41829 9648.5786 -511.14425 20 -173.14124 9359.1408 -514.52669 25 -0.027409668 9304.6321 -514.59613 Loop time of 0.0212274 on 8 procs for 25 steps with 256 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -505.752279604 -514.596128477 -514.596128477 Force two-norm initial, final = 667.604 0.0114083 Force max component initial, final = 667.604 0.0114083 Final line search alpha, max atom move = 8.56013e-05 9.76563e-07 Iterations, force evaluations = 25 44 Pair time (%) = 0.00890434 (41.9474) Neigh time (%) = 0 (0) Comm time (%) = 0.00724414 (34.1264) Outpt time (%) = 7.34329e-05 (0.345935) Other time (%) = 0.00500548 (23.5803) Nlocal: 32 ave 32 max 32 min Histogram: 8 0 0 0 0 0 0 0 0 0 Nghost: 1655 ave 1655 max 1655 min Histogram: 8 0 0 0 0 0 0 0 0 0 Neighs: 5888 ave 6702 max 4982 min Histogram: 1 1 0 1 1 1 0 1 1 1 Total # of neighbors = 47104 Ave neighs/atom = 184 Neighbor list builds = 0 Dangerous builds = 0