LAMMPS (28 Oct 2012) units metal 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 variable epsilon_real equal 0.2381 #Real units, Kcal/mol variable Kcal2J equal 4.184 #This will give the wrong answer variable mol2N equal 1/6.022e23 variable J2eV equal 1/1.602e-19 variable epsilon_metal equal ${epsilon_real}*${Kcal2J}*${mol2N}*${J2eV} variable epsilon_metal equal 0.23810000000000000608*${Kcal2J}*${mol2N}*${J2eV} variable epsilon_metal equal 0.23810000000000000608*4.1840000000000001634*${mol2N}*${J2eV} variable epsilon_metal equal 0.23810000000000000608*4.1840000000000001634*1.6605778811026236303e-24*${J2eV} variable epsilon_metal equal 0.23810000000000000608*4.1840000000000001634*1.6605778811026236303e-24*6242197253433208832 pair_coeff * * ${epsilon_metal} 3.405 pair_coeff * * 1.032637300352307878e-05 3.405 timestep 0.004 thermo 10 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 -1.5550294 9943.923 -0.021934425 10 -0.95199281 9648.5786 -0.022168275 20 -0.17545881 9359.1408 -0.022314971 23 0.0088230888 9301.9568 -0.022317975 Loop time of 0.0126884 on 8 procs for 23 steps with 256 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -0.0219344253951 -0.0223179748895 -0.0223179748895 Force two-norm initial, final = 0.0289539 0.000157133 Force max component initial, final = 0.0289539 0.000157133 Final line search alpha, max atom move = 0.5 7.85664e-05 Iterations, force evaluations = 23 24 Pair time (%) = 0.00490335 (38.6443) Neigh time (%) = 0 (0) Comm time (%) = 0.00417051 (32.8687) Outpt time (%) = 7.59065e-05 (0.598236) Other time (%) = 0.00353864 (27.8888) 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