Dear Users/developers,
I found some unexpected results on this simulation: I want to compute some shear properties of a crystal. As a first step I relax the atomic corrdinates together with the box volume/shape:
units real
dimension 3
processors * * *
boundary p p p
atom_style charge
read_data atoms.data
pair_style reax/c NULL
pair_coeff * * ffield.reax 2 3 4 5
fix 99 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
neighbor 2.0 bin
neigh_modify every 10 check no
min_style cg
thermo 10
thermo_style custom step etotal vol lx ly lz xy xz yz press pxx pyy pzz pxy pxz pyz
fix box1 all box/relax tri 0.0 vmax 0.0001 dilate all nreset 25
minimize 1.0e-9 1.0e-9 5000 50000
write_restart relax.rest