shock3d.lmp
5c19a0d788a7lammm-master-deprecated

shock3d.lmp
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			atom_style meso
			boundary s p p

			region box block -100 150 -4 4 -4 4 units box
			create_box 2 box
			lattice sc 1.0
			create_atoms 1 box

			region left block EDGE 0.0 EDGE EDGE EDGE EDGE units box
			region right block 1 EDGE EDGE EDGE EDGE EDGE units box
			set region right type 2

			mass 1 1
			mass 2 0.25
			set type 1 meso/e 2.5 # internal energy corresponding to p=1, rho=1
			set type 2 meso/e 0.625 # internal energy corresponding to p=0.25, rho=0.25
			set type 1 meso/rho 1.0
			set type 2 meso/rho 0.25

			pair_style hybrid/overlay sph/rhosum 1 sph/idealgas
			pair_coeff * * sph/rhosum 4.0
			pair_coeff * * sph/idealgas 0.75 4.0

			compute rhoatom all meso/rho/atom
			compute ieatom all meso/e/atom
			compute emeso all reduce sum c_ieatom # total internal energy
			compute ke all ke
			variable etot equal c_ke+c_emeso # total energy

			# dump positions and local density
			dump dump_id all custom 100 dump.3d id type x z y c_rhoatom
			dump_modify dump_id first yes

			neighbor 0.5 bin
			neigh_modify every 5 delay 0 check yes
			thermo 10
			thermo_style custom step c_ke c_emeso v_etot
			thermo_modify norm no

			fix integration_fix all meso
			fix 1 all setforce NULL 0.0 0.0 # treat as a quasi 1d problem
			timestep 0.05
			log log.3d
			run 400 # run for t=20

			undump dump_id
			dump dump_id all custom 100 dump.3d.last id type x z y c_rhoatom
			run 0