From ebcc68f2cfd50ce01592b26a9024c2537df8f862 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 12 Jun 2020 17:58:33 -0600
Subject: [PATCH] Renamed InP files and tweaked

---
 .../{InP_Cusentino_PRB2020.snap => InP.PRB2020.snap}     | 9 ++-------
 ...Cusentino_PRB2020.snapcoeff => InP.PRB2020.snapcoeff} | 0
 ...Cusentino_PRB2020.snapparam => InP.PRB2020.snapparam} | 0
 examples/snap/in.snap.InP.PRB2020                        | 1 -
 4 files changed, 2 insertions(+), 8 deletions(-)
 rename examples/snap/{InP_Cusentino_PRB2020.snap => InP.PRB2020.snap} (76%)
 rename examples/snap/{InP_Cusentino_PRB2020.snapcoeff => InP.PRB2020.snapcoeff} (100%)
 rename examples/snap/{InP_Cusentino_PRB2020.snapparam => InP.PRB2020.snapparam} (100%)

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