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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7546 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-01-12 19:03:12 +00:00
parent e4d07ec55c
commit ec06aed001
43 changed files with 251 additions and 82 deletions
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6
examples/colloid/in.colloid
View File

@ -33,7 +33,11 @@ fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 &
mtk no pchain 0 tchain 1
fix 2 all enforce2d
dump 1 all atom 200 dump.colloid
#dump 1 all atom 1000 dump.colloid
#dump 1 all image 1000 image.*.jpg type type &
# zoom 1.5 center d 0.5 0.5 0.5
#dump_modify 1 pad 5 adiam 1 5.0 adiam 2 1.5
thermo_style custom step temp epair etotal press vol
thermo 1000

11
examples/comb/in.comb.Cu
View File

@ -17,9 +17,6 @@ pair_coeff * * ffield.comb Cu
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Cu
fix 1 all nve
timestep 0.00020
@ -27,4 +24,12 @@ thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Cu
#dump 1 all image 10 image.*.jpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 2 element Cu
run 10

9
examples/comb/in.comb.HfO2
View File

@ -24,8 +24,6 @@ neigh_modify every 10 delay 10 check yes
timestep 0.00020
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 element Hf O
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
thermo_modify norm yes
@ -40,5 +38,12 @@ fix 1 all box/relax aniso 0.0 vmax 0.0002
minimize 1.0e-12 1.0e-18 1000 10000
min_modify dmax 0.005 line quadratic
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 element Hf O
#dump 1 all image 10 image.*.jpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 2 element Hf O
velocity all create 300.1 2398378
run 10

11
examples/comb/in.comb.Si
View File

@ -17,9 +17,6 @@ pair_coeff * * ffield.comb Si
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Si
fix 1 all nve
timestep 0.00020
@ -27,4 +24,12 @@ thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Si
#dump 1 all image 10 image.*.jpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 2 element Si
run 10

8
examples/crack/in.crack
View File

@ -63,5 +63,11 @@ thermo 200
thermo_modify temp new
neigh_modify exclude type 2 3
dump 1 all atom 500 dump.crack
#dump 1 all atom 500 dump.crack
#dump 1 all image 250 image.*.jpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
run 5000

6
examples/dipole/in.dipole
View File

@ -32,6 +32,10 @@ compute erot all erotate/sphere
thermo_style custom step temp epair c_erot etotal press
thermo 500
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
#dump 1 all custom 500 dump.dipole id type x y z mux muy
#dump 1 all image 250 image.*.jpg mux type &
# zoom 1.6 adiam 1.2
#dump_modify 1 pad 5
run 10000

8
examples/eim/in.eim
View File

@ -21,4 +21,10 @@ thermo 50
velocity all create 1400.0 43454 dist gaussian mom yes
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
run 100
#dump id all atom 100 dump.eim
#dump 1 all image 25 image.*.jpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3 element Na Cl
run 500

14
examples/ellipse/in.ellipse.gayberne
View File

@ -28,11 +28,6 @@ pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
#pair_style resquared 4.0
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
@ -42,12 +37,13 @@ timestep 0.002
compute q all property/atom quatw quati quatj quatk
dump 1 all custom 100 dump.ellipse.gayberne &
id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
#dump 1 all custom 100 dump.ellipse.resquared &
#dump 1 all custom 100 dump.ellipse.gayberne &
# id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
#dump 1 all image 100 image.*.jpg type type &
# zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
mtk no pchain 0 tchain 1
fix 2 all enforce2d

12
examples/ellipse/in.ellipse.resquared
View File

@ -23,11 +23,6 @@ compute_modify rot extra ${dof}
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
pair_style resquared 4.0
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
@ -42,11 +37,12 @@ timestep 0.002
compute q all property/atom quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.gayberne &
#dump 1 all custom 100 dump.ellipse.resquared &
# id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
dump 1 all custom 100 dump.ellipse.resquared &
id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
#dump 1 all image 100 image.*.jpg type type &
# zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
mtk no pchain 0 tchain 1

7
examples/flow/in.flow.couette
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@ -65,5 +65,10 @@ timestep 0.003
thermo 500
thermo_modify temp mobile
dump 1 all atom 50 dump.flow
#dump 1 all atom 500 dump.flow
#dump 1 all image 100 image.*.jpg type type &
# zoom 1.6 adiam 1.2
#dump_modify 1 pad 5
run 10000

7
examples/flow/in.flow.pois
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@ -65,5 +65,10 @@ timestep 0.003
thermo 500
thermo_modify temp mobile
dump 1 all atom 25 dump.flow
#dump 1 all atom 500 dump.flow
#dump 1 all image 100 image.*.jpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 1 pad 5
run 10000

7
examples/friction/in.friction
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@ -76,5 +76,10 @@ timestep 0.0025
thermo 1000
thermo_modify temp new
dump 1 all atom 500 dump.friction
#dump 1 all atom 500 dump.friction
#dump 1 all image 500 image.*.jpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 1 pad 5
run 20000

12
examples/hugoniostat/in.hugoniostat
View File

@ -82,11 +82,17 @@ variable pzz equal pzz # axial stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 100
thermo 1000
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
#dump id all atom 500 dump.hugoniostat
#dump 1 all image 500 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 5
run 10000
# Start Run #2
@ -122,7 +128,7 @@ variable pzz equal pzz # axial stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 100
thermo 1000
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
@ -162,7 +168,7 @@ variable pzz equal pzz # axial stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 100
thermo 1000
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'

7
examples/indent/in.indent
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@ -49,7 +49,12 @@ fix 5 all enforce2d
thermo 1000
thermo_modify temp new
dump 1 all atom 250 dump.indent
#dump 1 all atom 250 dump.indent
#dump 1 all image 1000 image.*.jpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 1 pad 5
run 30000
# run without indenter

7
examples/indent/in.indent.min
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@ -40,8 +40,11 @@ fix 5 all enforce2d
thermo 10
dump 1 all atom 10 dump.indent
dump_modify 1 scale no
#dump 1 all atom 10 dump.indent
#dump 1 all image 25 image.*.jpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
minimize 1.0e-6 1.0e-6 1000 1000

6
examples/meam/in.meam
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@ -17,6 +17,10 @@ fix 1 all nve
thermo 10
timestep 0.001
dump 1 all atom 10 dump.meam
#dump 1 all atom 50 dump.meam
#dump 1 all image 10 image.*.jpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3 element Si C
run 100

7
examples/meam/in.meam.shear
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@ -62,7 +62,12 @@ unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.meam
#dump 1 all atom 500 dump.meam.shear
#dump 1 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
#dump_modify 1 pad 4
thermo 100
thermo_modify temp new2d

6
examples/melt/in.melt
View File

@ -19,7 +19,11 @@ neigh_modify every 20 delay 0 check no
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 &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
thermo 50
run 250

6
examples/micelle/in.micelle
View File

@ -59,7 +59,11 @@ pair_coeff 2 3 1.0 0.88 1.12246
pair_coeff 2 4 1.0 0.75 1.12246
thermo 1000
dump 1 all atom 500 dump.micelle
#dump 1 all atom 2000 dump.micelle
#dump 1 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
reset_timestep 0
run 60000

9
examples/min/in.min
View File

@ -22,7 +22,11 @@ neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
dump 1 all atom 100 dump.min
#dump 1 all atom 100 dump.min
#dump 1 all image 50 image.*.jpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
thermo 100
@ -30,6 +34,7 @@ run 1000
neigh_modify delay 0 every 1 check yes
dump_modify 1 every 25
#dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000

8
examples/min/in.min.box
View File

@ -22,7 +22,11 @@ neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
dump 1 all atom 100 dump.min
#dump 1 all atom 500 dump.min
#dump 1 all image 500 image.*.jpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
thermo 100
@ -30,9 +34,7 @@ run 1000
neigh_modify delay 0 every 1 check yes
velocity all create 0.0 1
dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000

6
examples/msst/in.msst
View File

@ -47,4 +47,10 @@ variable lgr_pos equal f_msst[4]
thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal &
v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
#dump id all atom 50 dump.msst
#dump 1 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
run 100

4
examples/neb/in.neb.hop1
View File

@ -53,8 +53,8 @@ fix 3 all enforce2d
thermo 100
dump 1 nebatoms atom 10 dump.neb.$u
dump 2 nonneb atom 10 dump.nonneb.$u
#dump 1 nebatoms atom 10 dump.neb.$u
#dump 2 nonneb atom 10 dump.nonneb.$u
# run NEB for 2000 steps or to force tolerance

4
examples/neb/in.neb.hop2
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@ -55,8 +55,8 @@ fix 3 all enforce2d
thermo 100
dump 1 nebatoms atom 10 dump.neb.$u
dump 2 nonneb atom 10 dump.nonneb.$u
#dump 1 nebatoms atom 10 dump.neb.$u
#dump 2 nonneb atom 10 dump.nonneb.$u
# run NEB for 2000 steps or to force tolerance

5
examples/nemd/in.nemd
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@ -24,7 +24,10 @@ neigh_modify delay 0 every 1
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 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_modify 1 pad 5
thermo 1000

7
examples/obstacle/in.obstacle
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@ -68,7 +68,10 @@ timestep 0.003
thermo 1000
thermo_modify temp mobile
dump 1 all atom 100 dump.obstacle
#dump 1 all custom 100 dump.custom id type x y z vx vy
#dump 1 all atom 100 dump.obstacle
#dump 1 all image 500 image.*.jpg type type &
# zoom 1.6 adiam 1.5
#dump_modify 1 pad 5
run 25000

9
examples/peptide/in.peptide
View File

@ -24,10 +24,15 @@ fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
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 &
# axes yes 0.8 0.02 view 60 -30 bond atom 0.5
#dump_modify 1 pad 3
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]
run 300

6
examples/peri/in.peri
View File

@ -32,6 +32,10 @@ compute 1 all damage/atom
timestep 1.0e-7
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 &
# axes yes 0.8 0.02 view 80 -30 adiam 0.0006
#dump_modify 1 pad 4
run 1000

7
examples/pour/in.pour
View File

@ -35,7 +35,12 @@ thermo 1000
thermo_modify lost ignore norm no
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 &
# axes yes 0.8 0.02 view 80 -30
#dump_modify 1 pad 5
run 25000
unfix ins

7
examples/pour/in.pour.2d
View File

@ -41,5 +41,10 @@ thermo 1000
thermo_modify lost ignore norm no
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 &
# zoom 1.6 adiam 1.5
#dump_modify 1 pad 5
run 25000

5
examples/prd/in.prd
View File

@ -79,8 +79,9 @@ run 100
# only output atoms near vacancy
compute coord all coord/atom $r
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
#dump events all custom 1 dump.prd id type x y z
#dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom

13
examples/reax/in.reax.rdx
View File

@ -33,12 +33,17 @@ neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
thermo 10
thermo_style custom step temp epair etotal press &
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb &
v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 1.0
#dump 1 all atom 10 dump.reax.rdx
dump 1 all custom 1 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 &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
run 100

12
examples/reax/in.reax.tatb
View File

@ -34,12 +34,18 @@ neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
thermo 5
thermo_style custom step temp epair etotal press &
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
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 &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
fix 2 all reax/bonds 25 bonds.reax.tatb

10
examples/reax/in.reaxc.rdx
View File

@ -33,10 +33,16 @@ fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 10
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
thermo_style custom step temp epair etotal press &
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
#dump 1 all atom 10 dump.reaxc.rdx
#dump 1 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
run 100

12
examples/reax/in.reaxc.tatb
View File

@ -33,12 +33,18 @@ neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
thermo 5
thermo_style custom step temp epair etotal press &
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 0.0625
dump 1 all custom 100 dump.reax.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 &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
run 25

7
examples/rigid/in.rigid
View File

@ -65,7 +65,12 @@ neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
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 &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 5
timestep 0.0001
thermo 50

7
examples/rigid/in.rigid.poems
View File

@ -65,7 +65,12 @@ neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
dump 1 all atom 50 dump.rigid
#dump 1 all atom 50 dump.rigid.poems
#dump 1 all image 100 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 5
timestep 0.0001
thermo 50

7
examples/rigid/in.rigid.poems2
View File

@ -65,7 +65,12 @@ neigh_modify exclude group clump8 clump8
neigh_modify exclude group clump9 clump9
thermo 100
dump 1 all atom 50 dump.rigid
#dump 1 all atom 50 dump.rigid.poems2
#dump 1 all image 100 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 5
timestep 0.0001
thermo 50

7
examples/shear/in.shear
View File

@ -62,7 +62,12 @@ unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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 &
# axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify 1 pad 4
thermo 100
thermo_modify temp new2d

7
examples/shear/in.shear.void
View File

@ -62,7 +62,12 @@ unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d
dump 1 all atom 100 dump.shear
#dump 1 all atom 100 dump.shear.void
#dump 1 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
#dump_modify 1 pad 4
thermo 100
thermo_modify temp new2d

6
examples/srd/in.srd.mixture
View File

@ -95,7 +95,11 @@ thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press &
thermo_modify temp tbig
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_modify 1 pad 4 adiam 1 1 adiam 2 0.2
run 5000

6
examples/srd/in.srd.pure
View File

@ -41,6 +41,10 @@ fix 2 all enforce2d
thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6]
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_modify 1 pad 4
run 5000

5
examples/tad/in.tad
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@ -81,8 +81,9 @@ velocity all zero linear
# only output atoms near vacancy
compute coord all coord/atom $r
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
#dump events all custom 1 dump.prd id type x y z
#dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom