# RDX coarse-grain model

units           metal  # ev, ps
atom_style      dpd
atom_modify     map array

lattice         hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1
variable        xrep equal 10.0
variable        yrep equal 10.0
variable        zrep equal 10.0
region          box block 0 ${xrep} 0 ${yrep} 0.0 ${zrep} units lattice
create_box      2 box
region          atoms block 0 ${xrep} 0 ${yrep} 0.0 ${zrep} units lattice
create_atoms    1 region atoms
variable        newx equal xhi*0.99998623082367843
variable        newy equal yhi*0.96972098958539854
change_box      all x final 0.0 ${newx} y final 0.0 ${newy} remap units box

comm_modify     vel yes
mass            * 222.12

timestep        0.01

pair_style      multi/lucy linear 74923
pair_coeff      * * table.multibody KEYWORD 16.00

fix		2 all nve

neighbor        0.0 bin 
neigh_modify    every 1 delay 0 check no once no 

variable        totEnergy equal pe+ke

thermo          1
thermo_style    custom step temp press vol pe ke v_totEnergy pxx pyy pzz lx ly lz
thermo_modify   format float %15.8f flush yes

velocity        all create 300.00 9198783 mom yes rot yes dist gaussian

run             100