From c57564252c2d4137146bde176636631124619daa Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 1 Jul 2020 15:07:37 -0600 Subject: [PATCH] Added descriptor file for compute mliap --- examples/mliap/compute.mliap.descriptor | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 examples/mliap/compute.mliap.descriptor diff --git a/examples/mliap/compute.mliap.descriptor b/examples/mliap/compute.mliap.descriptor new file mode 100644 index 0000000000..7fa4f1bcb0 --- /dev/null +++ b/examples/mliap/compute.mliap.descriptor @@ -0,0 +1,19 @@ +# LAMMPS SNAP parameters for MLIAP compute example + +# required +rcutfac 1.0 +twojmax 2 + +# elements + +nelems 2 +elems A B +radelems 2.3 2.0 +welems 1.0 0.96 + +# optional + +rfac0 0.99363 +rmin0 0 +bzeroflag 0 +