some edits to make examples more illustrative. (47649ff5) · Commits · 郑智淋 / lammps

examples/USER/misc/ees/Data_region

+6 −6

Original line number	Diff line number	Diff line
		@@ -8,9 +8,9 @@

		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
		1 1 1 1 10 30 30
		2 1 1 1 30 10 30
		3 1 1 1 30 30 10


		Ellipsoids
		@@ -22,7 +22,7 @@ atom-ID shapex shapey shapez quatw quati quatj quatk

		Velocities

		1 1.3 0 0 1 0 5
		2 0 .2 0 .1 3 0
		3 0 0 .9 .5 5 1
		1 1.3 0 0 0 0 50
		2 0 .5 0 .1 3 10
		3 0 0 .9 .5 61 1

+4 −4

Original line number	Diff line number	Diff line
		Here one may find simple examples that show how to use "fix wall/ess" and "fix wall/region/ess" commands.
		Here one may find simple examples showing how "fix wall/ess" and "fix wall/region/ess" work.


		--in.fix_wall_region:

		This input file uses Data_region file to setup a system of three particles colliding with a
		This input uses "Data_region" to setup a system of three particles colliding with a
		cubic region which its walls interact with particle with EES potential. To find out details
		of how to set parameters of "fix wall/region/ees" see documentaion.

		--in.fix_wall

		This input file uses Data_wall to confine a ellipsoidal particle between two EES walls to
		show how to use "fix wall/ees" command. For more details lookup LAMMPS's documentation.
		This input uses "Data_wall" to confine a ellipsoidal particle between two EES walls.
		For more details lookup LAMMPS's documentation under "fix wall/ess" command.

+5 −5

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		log log_substrate
		units lj
		atom_style ellipsoid
		boundary p p f
		@@ -7,7 +7,7 @@ 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
		timestep 0.0002
		#------------------------------------#

		compute temp all temp/asphere
		@@ -18,7 +18,7 @@ fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10

		thermo_style custom step temp press etotal f_EES_substrate f_EES_substrate[1]

		fix NVT all nve/asphere
		fix NVE all nve/asphere
		#------------------------------------#
		compute qw all property/atom quatw
		compute qi all property/atom quati
		@@ -26,6 +26,6 @@ compute qj all property/atom quatj
		compute qk all property/atom quatk
		#------------------------------------#
		thermo 500
		dump 1 all custom 500 dump1 id type x y z c_qw c_qi c_qj c_qk
		run 2000
		dump 1 all custom 1000 dump_substrate id type x y z c_qw c_qi c_qj c_qk
		run 40000

+5 −5

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		log log_region
		units lj
		atom_style ellipsoid
		boundary p p p
		@@ -9,7 +9,7 @@ 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
		timestep 0.0005
		#------------------------------------#

		fix EES_block all wall/region/ees the_wall 10. 1. 20
		@@ -17,7 +17,7 @@ fix EES_block all wall/region/ees the_wall 10. 1. 20

		thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3]

		fix NVT all nve/asphere
		fix NVE all nve/asphere
		#------------------------------------#
		compute qw all property/atom quatw
		compute qi all property/atom quati
		@@ -25,6 +25,6 @@ compute qj all property/atom quatj
		compute qk all property/atom quatk
		#------------------------------------#
		thermo 500
		#dump 1 all custom 500 dump1 id type x y z c_qw c_qi c_qj c_qk
		run 2000
		dump 1 all custom 1000 dump_region id type x y z c_qw c_qi c_qj c_qk
		run 50000