diff --git a/examples/snap/InP_Cusentino_PRB2020.snap b/examples/snap/InP.PRB2020.snap similarity index 76% rename from examples/snap/InP_Cusentino_PRB2020.snap rename to examples/snap/InP.PRB2020.snap index bada0b04a9..2d1d886af8 100644 --- a/examples/snap/InP_Cusentino_PRB2020.snap +++ b/examples/snap/InP.PRB2020.snap @@ -1,21 +1,16 @@ # DATE: 2019-09-18 CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019) # Definition of SNAP+ZBL potential. -set type 1 charge 1e-08 -set type 2 charge -1e-08 variable zblcutinner equal 4 variable zblcutouter equal 4.2 variable zblz1 equal 49 variable zblz2 equal 15 -variable rcoul equal 10 # Specify hybrid with SNAP, ZBL, and long-range Coulomb -pair_style hybrid/overlay coul/long ${rcoul} & +pair_style hybrid/overlay & zbl ${zblcutinner} ${zblcutouter} & snap -pair_coeff * * coul/long pair_coeff 1 1 zbl ${zblz1} ${zblz1} pair_coeff 1 2 zbl ${zblz1} ${zblz2} pair_coeff 2 2 zbl ${zblz2} ${zblz2} -pair_coeff * * snap InP_Cusentino_PRB2020.snapcoeff InP_Cusentino_PRB2020.snapparam In P -kspace_style ewald 1.0e-5 +pair_coeff * * snap InP_Cusentino_PRB2020.snapcoeff InP_Cusentino_PRB2020.snapparam In P diff --git a/examples/snap/InP_Cusentino_PRB2020.snapcoeff b/examples/snap/InP.PRB2020.snapcoeff similarity index 100% rename from examples/snap/InP_Cusentino_PRB2020.snapcoeff rename to examples/snap/InP.PRB2020.snapcoeff diff --git a/examples/snap/InP_Cusentino_PRB2020.snapparam b/examples/snap/InP.PRB2020.snapparam similarity index 100% rename from examples/snap/InP_Cusentino_PRB2020.snapparam rename to examples/snap/InP.PRB2020.snapparam diff --git a/examples/snap/in.snap.InP.PRB2020 b/examples/snap/in.snap.InP.PRB2020 index a4a9bfc7bf..cac99415b6 100644 --- a/examples/snap/in.snap.InP.PRB2020 +++ b/examples/snap/in.snap.InP.PRB2020 @@ -6,7 +6,6 @@ variable nsteps index 100 variable nrep equal 4 variable a equal 5.83 units metal -atom_style charge # generate the box and atom positions using a FCC lattice