adjust EES wall input example to print out some thermodynamic info that can be used for testing (d451dbb1) · Commits · 郑智淋 / lammps

examples/USER/misc/ees/Data_wall

+2 −2

Original line number	Diff line number	Diff line
		@@ -8,7 +8,7 @@

		Atoms
		atom-ID atom-type ellipsoidflag density x y z
		1 1 1 1 30 30 30
		1 1 1 1 30 30 50


		Ellipsoids

+8 −2

Original line number	Diff line number	Diff line
		@@ -10,9 +10,14 @@ pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
		timestep 0.0001
		#------------------------------------#

		compute temp all temp/asphere
		thermo_modify temp temp

		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
		#------------------------------------#
		compute qw all property/atom quatw
		@@ -20,6 +25,7 @@ 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
		thermo 500
		dump 1 all custom 500 dump1 id type x y z c_qw c_qi c_qj c_qk
		run 2000

+5 −2

Original line number	Diff line number	Diff line
		@@ -15,6 +15,8 @@ timestep 0.0001
		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
		#------------------------------------#
		compute qw all property/atom quatw
		@@ -22,6 +24,7 @@ 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
		thermo 500
		#dump 1 all custom 500 dump1 id type x y z c_qw c_qi c_qj c_qk
		run 2000

+1 −1

File changed.

Contains only whitespace changes.