jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
examples/USER/misc/ees/Data_region
View File

@ -15,7 +15,7 @@ atom-ID atom-type ellipsoidflag density x y z
Ellipsoids Ellipsoids
atom-ID shapex shapey shapez quatw quati quatj quatk 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 2 14 6 8 0.25755 0 0.96626 0
3 14 6 8 0.95009 0 0 0.31197 3 14 6 8 0.95009 0 0 0.31197

4
examples/USER/misc/ees/Data_wall
View File

@ -8,12 +8,12 @@
Atoms Atoms
atom-ID atom-type ellipsoidflag density x y z atom-ID atom-type ellipsoidflag density x y z
1 1 1 1 30 30 30 1 1 1 1 30 30 50
Ellipsoids Ellipsoids
atom-ID shapex shapey shapez quatw quati quatj quatk 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 Velocities

10
examples/USER/misc/ees/in.fix_wall
View File

@ -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 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 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 NVT all nve/asphere
#------------------------------------# #------------------------------------#
compute qw all property/atom quatw compute qw all property/atom quatw
@ -20,6 +25,7 @@ compute qi all property/atom quati
compute qj all property/atom quatj compute qj all property/atom quatj
compute qk all property/atom quatk 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 thermo 500
run 2000000 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 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 NVT all nve/asphere
#------------------------------------# #------------------------------------#
compute qw all property/atom quatw compute qw all property/atom quatw
@ -22,6 +24,7 @@ compute qi all property/atom quati
compute qj all property/atom quatj compute qj all property/atom quatj
compute qk all property/atom quatk 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 thermo 500
run 2000000 #dump 1 all custom 500 dump1 id type x y z c_qw c_qi c_qj c_qk
run 2000