LAMMPS (4 Jul 2012) # REAX potential for C system units real atom_style charge boundary p p p timestep 0.1 neighbor 1 bin neigh_modify every 1 delay 0 check no #lattice diamond 3.57 lattice diamond 3.85 Lattice spacing in x,y,z = 3.85 3.85 3.85 region bulk_diamond block 0 3.85 0 3.85 0 3.85 units box create_box 1 bulk_diamond Created orthogonal box = (0 0 0) to (3.85 3.85 3.85) 1 by 1 by 1 MPI processor grid create_atoms 1 region bulk_diamond Created 8 atoms replicate 4 4 4 orthogonal box = (0 0 0) to (15.4 15.4 15.4) 1 by 1 by 1 MPI processor grid 512 atoms mass 1 12.01 pair_style reax/c control.reax_c.C pair_coeff * * ffield.reax.V_O_C_H 1 thermo 1 thermo_style custom step temp vol etotal press fix 1 all deform 1 x erate -0.01 y erate -0.01 z erate -0.01 remap x units box fix 4 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c run 100 Memory usage per processor = 15.2606 Mbytes Step Temp Volume TotEng Press 0 0 3652.264 -89411.47 -1615050.9 1 0 3641.3182 -89411.47 -1619905.7 2 0 3630.3942 -89669.587 -1623590.6 3 0 3619.4921 -89927.729 -1626733.1 4 0 3608.6119 -90185.807 -1629304.3 5 0 3597.7535 -90443.726 -1631277.2 6 0 3586.9169 -90701.39 -1632627.2 7 0 3576.1021 -90958.698 -1633332.9 8 0 3565.309 -91215.548 -1633375.5 9 0 3554.5377 -91471.833 -1632740 10 0 3543.7881 -91727.448 -1631414.7 11 0 3533.0602 -91982.285 -1629392 12 0 3522.354 -92236.237 -1626668 13 0 3511.6694 -92489.197 -1623243 14 0 3501.0064 -92741.058 -1619121.1 15 0 3490.3651 -92991.716 -1614310.8 16 0 3479.7453 -93241.068 -1608824