UPLOAD examples

examples/USER/ees/Data_region

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+
+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
+

examples/USER/ees/Data_wall

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+
+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
+

examples/USER/ees/in.fix_wall

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+
+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
+

examples/USER/ees/in.fix_wall_region

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+
+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
+