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some edits to make examples more illustrative.

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Abdo
2017-07-06 15:35:06 +09:00
parent d451dbb1a0
commit 47649ff50f
4 changed files with 20 additions and 20 deletions
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12
examples/USER/misc/ees/Data_region
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@ -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

8
examples/USER/misc/ees/README
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@ -1,13 +1,13 @@
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.

10
examples/USER/misc/ees/in.fix_wall
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@ -1,4 +1,4 @@
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

10
examples/USER/misc/ees/in.fix_wall_region
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@ -1,4 +1,4 @@
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