ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11172 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-01-07 21:43:31 +00:00
parent 6c45604c2a
commit 31a4282f40
23 changed files with 135 additions and 51 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
examples/meam/in.meam
View File

@ -19,8 +19,12 @@ timestep 0.001
#dump 1 all atom 50 dump.meam #dump 1 all atom 50 dump.meam
#dump 1 all image 10 image.*.jpg element element & #dump 2 all image 10 image.*.jpg element element &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3 element Si C #dump_modify 2 pad 3 element Si C
#dump 3 all movie 10 movie.mpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 element Si C
run 100 run 100

8
examples/meam/in.meam.shear
View File

@ -64,9 +64,13 @@ fix_modify 3 temp new2d
#dump 1 all atom 500 dump.meam.shear #dump 1 all atom 500 dump.meam.shear
#dump 1 all image 100 image.*.jpg type type & #dump 2 all image 100 image.*.jpg type type &
# axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 1 pad 4 #dump_modify 2 pad 4
#dump 3 all movie 100 movie.mpg type type &
# axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 3 pad 4
thermo 100 thermo 100
thermo_modify temp new2d thermo_modify temp new2d

8
examples/melt/in.melt
View File

@ -21,9 +21,13 @@ fix 1 all nve
#dump id all atom 50 dump.melt #dump id all atom 50 dump.melt
#dump 1 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
thermo 50 thermo 50
run 250 run 250

9
examples/micelle/in.micelle
View File

@ -57,13 +57,16 @@ pair_coeff 1 4 1.0 1.0 1.12246
pair_coeff 2 3 1.0 0.88 1.12246 pair_coeff 2 3 1.0 0.88 1.12246
pair_coeff 2 4 1.0 0.75 1.12246 pair_coeff 2 4 1.0 0.75 1.12246
image
thermo 1000 thermo 1000
#dump 1 all atom 2000 dump.micelle #dump 1 all atom 2000 dump.micelle
#dump 1 all image 2000 image.*.jpg type type zoom 1.6 #dump 2 all image 2000 image.*.jpg type type zoom 1.6
#dump_modify 1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 #dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
#dump 3 all movie 2000 movie.mpg type type zoom 1.6
#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
reset_timestep 0 reset_timestep 0
run 60000 run 60000

8
examples/msst/in.msst
View File

@ -49,8 +49,12 @@ thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal &
#dump id all atom 50 dump.msst #dump id all atom 50 dump.msst
#dump 1 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
run 100 run 100

7
examples/nemd/in.nemd
View File

@ -26,8 +26,11 @@ fix 2 all deform 1 xy erate 0.01 remap v
#dump 1 all custom 5000 dump.nemd id type x y z #dump 1 all custom 5000 dump.nemd id type x y z
#dump 1 all image 1000 image.*.jpg type type adiam 1.2 #dump 2 all image 1000 image.*.jpg type type adiam 1.2
#dump_modify 1 pad 5 #dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type adiam 1.2
#dump_modify 3 pad 5
thermo 1000 thermo 1000

8
examples/obstacle/in.obstacle
View File

@ -70,8 +70,12 @@ thermo_modify temp mobile
#dump 1 all atom 100 dump.obstacle #dump 1 all atom 100 dump.obstacle
#dump 1 all image 500 image.*.jpg type type & #dump 2 all image 500 image.*.jpg type type &
# zoom 1.6 adiam 1.5 # zoom 1.6 adiam 1.5
#dump_modify 1 pad 5 #dump_modify 2 pad 5
#dump 3 all movie 500 movie.mpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 25000 run 25000

8
examples/peptide/in.peptide
View File

@ -27,9 +27,13 @@ group peptide type <= 12
#dump 1 peptide atom 10 dump.peptide #dump 1 peptide atom 10 dump.peptide
#dump 1 peptide image 25 image.*.jpg type type & #dump 2 peptide image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 bond atom 0.5 # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
#dump_modify 1 pad 3 #dump_modify 2 pad 3
#dump 3 peptide movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 bond atom 0.5
#dump_modify 3 pad 3
#compute bnd all property/local btype batom1 batom2 #compute bnd all property/local btype batom1 batom2
#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] #dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]

8
examples/peri/in.peri
View File

@ -34,8 +34,12 @@ thermo 100
#dump 1 all custom 100 dump.peri id type x y z c_1 #dump 1 all custom 100 dump.peri id type x y z c_1
#dump 1 all image 50 image.*.jpg type type & #dump 2 all image 50 image.*.jpg type type &
# axes yes 0.8 0.02 view 80 -30 adiam 0.0006 # axes yes 0.8 0.02 view 80 -30 adiam 0.0006
#dump_modify 1 pad 4 #dump_modify 2 pad 4
#dump 3 all movie 50 movie.mpg type type &
# axes yes 0.8 0.02 view 80 -30 adiam 0.0006
#dump_modify 3 pad 4
run 1000 run 1000

8
examples/pour/in.pour
View File

@ -37,9 +37,13 @@ compute_modify thermo_temp dynamic yes
#dump id all atom 1000 dump.pour #dump id all atom 1000 dump.pour
#dump 1 all image 1000 image.*.jpg type type & #dump 2 all image 1000 image.*.jpg type type &
# axes yes 0.8 0.02 view 80 -30 # axes yes 0.8 0.02 view 80 -30
#dump_modify 1 pad 5 #dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type &
# axes yes 0.8 0.02 view 80 -30
#dump_modify 3 pad 5
run 25000 run 25000

8
examples/pour/in.pour.2d
View File

@ -43,8 +43,12 @@ compute_modify thermo_temp dynamic yes
#dump id all atom 250 dump.pour #dump id all atom 250 dump.pour
#dump 1 all image 500 image.*.jpg type type & #dump 2 all image 500 image.*.jpg type type &
# zoom 1.6 adiam 1.5 # zoom 1.6 adiam 1.5
#dump_modify 1 pad 5 #dump_modify 2 pad 5
#dump 3 all movie 500 movie.mpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 25000 run 25000

12
examples/pour/in.pour.2d.molecule
View File

@ -50,12 +50,12 @@ compute_modify thermo_temp dynamic yes
#dump id all atom 100 tmp.dump #dump id all atom 100 tmp.dump
dump 1 all image 250 image.*.jpg type type & #dump 2 all image 250 image.*.jpg type type &
zoom 1.6 adiam 1.5
dump_modify 1 pad 5
#dump 1 all movie 250 movie.mpg type type &
# zoom 1.6 adiam 1.5 # zoom 1.6 adiam 1.5
#dump_modify 1 pad 5 #dump_modify 2 pad 5
#dump 3 all movie 250 movie.mpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 25000 run 25000

8
examples/reax/in.reax.rdx
View File

@ -41,8 +41,12 @@ timestep 1.0
#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs #dump 1 all custom 10 dump.reax.rdx id type q xs ys zs
#dump 1 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
run 100 run 100

8
examples/reax/in.reax.tatb
View File

@ -40,9 +40,13 @@ timestep 0.0625
#dump 1 all custom 100 dump.reax.tatb id type q x y z #dump 1 all custom 100 dump.reax.tatb id type q x y z
#dump 1 all image 5 image.*.jpg type type & #dump 2 all image 5 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 5 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
fix 2 all reax/bonds 25 bonds.reax.tatb fix 2 all reax/bonds 25 bonds.reax.tatb

8
examples/reax/in.reaxc.rdx
View File

@ -41,8 +41,12 @@ timestep 1.0
#dump 1 all atom 10 dump.reaxc.rdx #dump 1 all atom 10 dump.reaxc.rdx
#dump 1 all image 25 image.*.jpg type type & #dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
run 100 run 100

8
examples/reax/in.reaxc.tatb
View File

@ -42,9 +42,13 @@ timestep 0.0625
#dump 1 all custom 100 dump.reaxc.tatb id type q x y z #dump 1 all custom 100 dump.reaxc.tatb id type q x y z
#dump 1 all image 5 image.*.jpg type type & #dump 2 all image 5 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3 #dump_modify 2 pad 3
#dump 3 all movie 5 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
fix 3 all reax/c/species 1 5 5 species.tatb fix 3 all reax/c/species 1 5 5 species.tatb

8
examples/rigid/in.rigid
View File

@ -68,9 +68,13 @@ thermo 100
#dump 1 all atom 50 dump.rigid #dump 1 all atom 50 dump.rigid
#dump 1 all image 100 image.*.jpg type type & #dump 2 all image 100 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 5 #dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001 timestep 0.0001
thermo 50 thermo 50

8
examples/rigid/in.rigid.poems
View File

@ -68,9 +68,13 @@ thermo 100
#dump 1 all atom 50 dump.rigid.poems #dump 1 all atom 50 dump.rigid.poems
#dump 1 all image 100 image.*.jpg type type & #dump 2 all image 100 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 5 #dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001 timestep 0.0001
thermo 50 thermo 50

8
examples/rigid/in.rigid.poems2
View File

@ -68,9 +68,13 @@ thermo 100
#dump 1 all atom 50 dump.rigid.poems2 #dump 1 all atom 50 dump.rigid.poems2
#dump 1 all image 100 image.*.jpg type type & #dump 2 all image 100 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 5 #dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
timestep 0.0001 timestep 0.0001
thermo 50 thermo 50

8
examples/shear/in.shear
View File

@ -64,9 +64,13 @@ fix_modify 3 temp new2d
#dump 1 all atom 100 dump.shear #dump 1 all atom 100 dump.shear
#dump 1 all image 100 image.*.jpg type type & #dump 2 all image 100 image.*.jpg type type &
# axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 1 pad 4 #dump_modify 2 pad 4
#dump 3 all movie 100 movie.mpg type type &
# axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 3 pad 4
thermo 100 thermo 100
thermo_modify temp new2d thermo_modify temp new2d

8
examples/shear/in.shear.void
View File

@ -64,9 +64,13 @@ fix_modify 3 temp new2d
#dump 1 all atom 100 dump.shear.void #dump 1 all atom 100 dump.shear.void
#dump 1 all image 100 image.*.jpg type type & #dump 2 all image 100 image.*.jpg type type &
# axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 1 pad 4 #dump_modify 2 pad 4
#dump 3 all movie 100 movie.mpg type type &
# axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 3 pad 4
thermo 100 thermo 100
thermo_modify temp new2d thermo_modify temp new2d

7
examples/srd/in.srd.mixture
View File

@ -98,7 +98,10 @@ thermo 100
#dump 1 all atom 250 dump.srd.mixture #dump 1 all atom 250 dump.srd.mixture
#dump 1 all image 250 image.*.jpg type type zoom 1.6 #dump 2 all image 250 image.*.jpg type type zoom 1.6
#dump_modify 1 pad 4 adiam 1 1 adiam 2 0.2 #dump_modify 2 pad 4 adiam 1 1 adiam 2 0.2
#dump 3 all movie 250 movie.mpg type type zoom 1.6
#dump_modify 3 pad 4 adiam 1 1 adiam 2 0.2
run 5000 run 5000

7
examples/srd/in.srd.pure
View File

@ -44,7 +44,10 @@ thermo 100
#dump 1 all atom 250 dump.srd.pure #dump 1 all atom 250 dump.srd.pure
#dump 1 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2 #dump 2 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2
#dump_modify 1 pad 4 #dump_modify 2 pad 4
#dump 3 all movie 250 movie.mpg type type zoom 1.6 adiam 0.2
#dump_modify 3 pad 4
run 5000 run 5000