update input example scripts for pair_kim
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@ -20,7 +20,7 @@ create_atoms 1 box
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pair_style lj/cut 8.1500
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pair_coeff 1 1 0.0104 3.4000
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#pair_style kim KIMvirial LennardJones_Ar
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#pair_style kim LennardJones_Ar
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#pair_coeff * * Ar
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mass 1 39.95
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@ -20,7 +20,7 @@ create_atoms 1 box
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pair_style lj/cut 8.1500
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pair_coeff 1 1 0.0104 3.4000
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#pair_style kim KIMvirial LennardJones_Ar
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#pair_style kim LennardJones_Ar
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#pair_coeff * * Ar
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mass 1 39.95
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@ -26,7 +26,7 @@ create_atoms 1 box
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#pair_style lj/cut 8.1500
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#pair_coeff 1 1 0.0104 3.4000
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pair_style kim KIMvirial LennardJones_Ar
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pair_style kim LennardJones_Ar
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pair_coeff * * Ar
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mass 1 39.95
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41
examples/kim/in.kim.lj.newton-on
Normal file
41
examples/kim/in.kim.lj.newton-on
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@ -0,0 +1,41 @@
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# 3d Lennard-Jones melt
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#
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# This example requires that the example models provided with
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# the kim-api package are installed. see the ./lib/kim/README or
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# ./lib/kim/Install.py files for details on how to install these
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# example models.
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#
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable yy equal 20*$y
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variable zz equal 20*$z
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units metal
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atom_style atomic
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newton on
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lattice fcc 4.4300
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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create_box 1 box
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create_atoms 1 box
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#pair_style lj/cut 8.1500
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#pair_coeff 1 1 0.0104 3.4000
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pair_style kim LennardJones_Ar
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pair_coeff * * Ar
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mass 1 39.95
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velocity all create 200.0 232345 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
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run 100
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