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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4705 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-06 17:47:42 +00:00
parent f3be54c591
commit 840bc6dc47
4 changed files with 8 additions and 8 deletions
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2
examples/comb/in.comb.Cu
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@ -17,7 +17,7 @@ pair_coeff * * ffield.comb Cu
neighbor 0.5 bin neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes 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 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_modify 1 append yes element Cu
fix 1 all nve fix 1 all nve

6
examples/comb/in.comb.Cu2O.elastic
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@ -31,8 +31,8 @@ thermo 1
fix 1 all nve fix 1 all nve
fix 2 all qeq/comb 1 0.0001 fix 2 all qeq/comb 1 0.0001
dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz #dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
dump_modify 1 element Cu O #dump_modify 1 element Cu O
run 2 run 2
@ -47,7 +47,7 @@ run 1
unfix 1 unfix 1
unfix 2 unfix 2
undump 1 #undump 1
### copy lines after this to any input script for elastic calculations ### ### copy lines after this to any input script for elastic calculations ###
## Elastic constants calculations: strain box, measure box stress ## Elastic constants calculations: strain box, measure box stress

4
examples/comb/in.comb.HfO2
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@ -24,8 +24,8 @@ neigh_modify every 10 delay 10 check yes
timestep 0.00020 timestep 0.00020
dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz #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_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_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
thermo_modify norm yes thermo_modify norm yes

4
examples/comb/in.comb.Si
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@ -17,8 +17,8 @@ pair_coeff * * ffield.comb Si
neighbor 0.5 bin neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes 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 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_modify 1 append yes element Si
fix 1 all nve fix 1 all nve
timestep 0.00020 timestep 0.00020