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adjust EES wall input example to print out some thermodynamic info that can be used for testing

This commit is contained in:
Axel Kohlmeyer 2017-07-05 13:54:56 -04:00
parent 6eddc1a2ee
commit d451dbb1a0
4 changed files with 16 additions and 7 deletions
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2
examples/USER/misc/ees/Data_region
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@ -15,7 +15,7 @@ atom-ID atom-type ellipsoidflag density x y z
Ellipsoids
atom-ID shapex shapey shapez quatw quati quatj quatk
1 14 6 8 0.89453 0.44700 0 0
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

4
examples/USER/misc/ees/Data_wall
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@ -8,12 +8,12 @@
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
atom-ID shapex shapey shapez quatw quati quatj quatk
1 14 6 8 0.44700 0 0.89453 0
1 14 6 8 0.44700 0 0.89453 0
Velocities

10
examples/USER/misc/ees/in.fix_wall
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@ -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

7
examples/USER/misc/ees/in.fix_wall_region
View File

@ -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