in.multi-lucy
b0eea8950347master

in.multi-lucy
View Options

			# RDX coarse-grain model
			log log.multi-lucy
			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