in.quartic_bonds
31b31f0a6ae6lammm-master-deprecated

in.quartic_bonds
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			# run019 <016/tolammps.py -> input.lammps
			# T=0.3 harmonic
			# Np=900
			# f=6
			# dens = 0.80
			# rigid wall: none

			log quartic_bonds.log
			echo both
			units lj
			lattice sc 1.0
			boundary p p p
			neighbor 1.0 bin
			neigh_modify every 5 delay 0 check yes

			atom_style full
			bond_style harmonic
			#angle_style harmonic
			pair_style lj/cut 2.5
			pair_modify table 0
			special_bonds lj 0.0 1.0 1.0

			read_data quartic_bonds.data

			special_bonds lj 0.0 1.0 1.0

			bond_coeff 1 100.0 1.0

			pair_coeff * * 1.0 1.0 2.5

			timestep 0.005

			fix NPT all npt temp 1.0 1.0 1.0 iso 0.1 0.1 10.0

			thermo_style custom step temp etotal evdwl ebond pxx pyy pzz lz
			thermo_modify flush yes
			thermo 100

			########################################################################
			variable l equal xhi
			region MESH block -$l $l -$l $l -$l $l
			group MESH region MESH
			# ID group atc PhysicsType ParameterFile
			fix ATC MESH atc field
			fix_modify ATC atom_element_map eulerian 100
			fix_modify ATC fields add mass_density energy stress
			## ID part keywords nx ny nz region
			fix_modify ATC mesh create 4 4 1 MESH p p p
			fix_modify ATC bond_interactions on
			fix_modify ATC pair_interactions on
			fix_modify ATC output nodeset all average energy
			fix_modify ATC output nodeset all average stress
			fix_modify ATC output quartic_bondsFE 100 full_text binary tensor_components
			#########################################################################

			reset_timestep 0

			dump d1 all custom 10000 config.dmp id type mol x y z ix iy iz

			run 400