diff --git a/examples/kim/in.kim.lj.lmp b/examples/kim/in.kim.lj.lmp.newton-off similarity index 92% rename from examples/kim/in.kim.lj.lmp rename to examples/kim/in.kim.lj.lmp.newton-off index a10e3e2e90..197755294a 100644 --- a/examples/kim/in.kim.lj.lmp +++ b/examples/kim/in.kim.lj.lmp.newton-off @@ -20,7 +20,7 @@ create_atoms 1 box pair_style lj/cut 8.1500 pair_coeff 1 1 0.0104 3.4000 -#pair_style kim KIMvirial LennardJones_Ar +#pair_style kim LennardJones_Ar #pair_coeff * * Ar mass 1 39.95 diff --git a/examples/kim/in.kim.lj.lmp.newton-on b/examples/kim/in.kim.lj.lmp.newton-on index d17bc14984..f9f79e2bb2 100644 --- a/examples/kim/in.kim.lj.lmp.newton-on +++ b/examples/kim/in.kim.lj.lmp.newton-on @@ -20,7 +20,7 @@ create_atoms 1 box pair_style lj/cut 8.1500 pair_coeff 1 1 0.0104 3.4000 -#pair_style kim KIMvirial LennardJones_Ar +#pair_style kim LennardJones_Ar #pair_coeff * * Ar mass 1 39.95 diff --git a/examples/kim/in.kim.lj b/examples/kim/in.kim.lj.newton-off similarity index 94% rename from examples/kim/in.kim.lj rename to examples/kim/in.kim.lj.newton-off index a17ec982da..82cf5ba602 100644 --- a/examples/kim/in.kim.lj +++ b/examples/kim/in.kim.lj.newton-off @@ -26,7 +26,7 @@ create_atoms 1 box #pair_style lj/cut 8.1500 #pair_coeff 1 1 0.0104 3.4000 -pair_style kim KIMvirial LennardJones_Ar +pair_style kim LennardJones_Ar pair_coeff * * Ar mass 1 39.95 diff --git a/examples/kim/in.kim.lj.newton-on b/examples/kim/in.kim.lj.newton-on new file mode 100644 index 0000000000..3a95f1dbb0 --- /dev/null +++ b/examples/kim/in.kim.lj.newton-on @@ -0,0 +1,41 @@ +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +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 on + +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 0.0104 3.4000 + +pair_style kim LennardJones_Ar +pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100