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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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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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11
examples/comb/in.comb.Cu
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@ -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