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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7608 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-01-30 22:53:22 +00:00
parent 0e1c7f13a1
commit 04407d4f15
3 changed files with 75 additions and 0 deletions
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examples/kim/in.kim.lj Normal file
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# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
units metal
atom_style atomic
newton off
lattice fcc 4.4300
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
create_atoms 1 box
#pair_style lj/cut 8.1500
#pair_coeff 1 1 0.0031 2.7400
#pair_modify shift yes
pair_style kim model_Ne_P_LJ_efficiency
pair_coeff * * Ne
mass 1 20.18
velocity all create 200.0 232345 loop geom
neighbor 0.3 bin
neigh_modify delay 5 every 1 check yes
fix 1 all nve
run 100

37
examples/kim/in.kim.lj.lmp Normal file
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# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
units metal
atom_style atomic
#newton off
lattice fcc 4.4300
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
create_atoms 1 box
pair_style lj/cut 8.1500
pair_coeff 1 1 0.0031 2.7400
pair_modify shift yes
#pair_style kim model_Ne_P_LJ_efficiency
#pair_coeff * * Ne
mass 1 20.18
velocity all create 200.0 232345 loop geom
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
run 100