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Work on kim_style for latest definition prototype

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This commit is contained in:
Ryan S. Elliott
2019-06-20 16:45:45 -05:00
parent 128d021c10
commit 0613c10395
3 changed files with 217 additions and 112 deletions
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9
examples/kim/in.kim.lj.simulator_model
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@ -14,12 +14,11 @@ variable xx equal 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
units metal
atom_style atomic
echo both
#kim_style model LennardJones_Ar metal
kim_style model Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real unit_conversion_mode
newton on
kim_style init LennardJones_Ar
lattice fcc 4.4300
region box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box 1 box
@ -28,7 +27,7 @@ create_atoms 1 box
#pair_style lj/cut 8.1500
#pair_coeff 1 1 0.0104 3.4000
kim_style define Ar
kim_style setup Au
mass 1 39.95
velocity all create 200.0 232345 loop geom