UPLOAD examples (8f37285b) · Commits · 郑智淋 / lammps

examples/USER/ees/Data_region

0 → 100644

+28 −0

Original line number	Diff line number	Diff line

		3 atoms
		1 atom types
		3 ellipsoids
		0 60 xlo xhi
		0 60 zlo zhi
		0 60 ylo yhi

		Atoms
		atom-ID atom-type ellipsoidflag density x y z
		1 1 1 1 5 30 30
		2 1 1 1 30 5 30
		3 1 1 1 30 30 5


		Ellipsoids
		atom-ID shapex shapey shapez quatw quati quatj quatk
		1 14 6 8 0.89453 0.44700 0 0
		2 14 6 8 0.25755 0 0.96626 0
		3 14 6 8 0.95009 0 0 0.31197


		Velocities

		1 1.3 0 0 1 0 5
		2 0 .2 0 .1 3 0
		3 0 0 .9 .5 5 1

0 → 100644

+22 −0

Original line number	Diff line number	Diff line

		1 atoms
		1 atom types
		1 ellipsoids
		0 60 xlo xhi
		0 60 zlo zhi
		0 60 ylo yhi

		Atoms
		atom-ID atom-type ellipsoidflag density x y z
		1 1 1 1 30 30 30


		Ellipsoids
		atom-ID shapex shapey shapez quatw quati quatj quatk
		1 14 6 8 0.44700 0 0.89453 0


		Velocities

		1 0 0 1 1 3 5

0 → 100644

+25 −0

Original line number	Diff line number	Diff line

		units lj
		atom_style ellipsoid
		boundary p p f
		read_data Data_wall
		#------------------------------------#
		pair_style resquared 1
		pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
		#------------------------------------#
		timestep 0.0001
		#------------------------------------#

		fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10
		#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#

		fix NVT all nve/asphere
		#------------------------------------#
		compute qw all property/atom quatw
		compute qi all property/atom quati
		compute qj all property/atom quatj
		compute qk all property/atom quatk
		#------------------------------------#
		dump 1 all custom 5000 dump1 id type x y z c_qw c_qi c_qj c_qk
		run 2000000

0 → 100644

+27 −0

Original line number	Diff line number	Diff line

		units lj
		atom_style ellipsoid
		boundary p p p
		read_data Data_region
		#------------------------------------#
		region the_wall block 20. 40. 20. 40. 20. 40. side out
		#------------------------------------#
		pair_style resquared 1
		pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
		#------------------------------------#
		timestep 0.0001
		#------------------------------------#

		fix EES_block all wall/region/ees the_wall 10. 1. 20
		#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#

		fix NVT all nve/asphere
		#------------------------------------#
		compute qw all property/atom quatw
		compute qi all property/atom quati
		compute qj all property/atom quatj
		compute qk all property/atom quatk
		#------------------------------------#
		dump 1 all custom 5000 dump1 id type x y z c_qw c_qi c_qj c_qk
		run 2000000