From 793d4e24788425d76f65e2d5ef55c4605ca1900c Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnk@msu.edu>
Date: Wed, 12 Aug 2020 13:54:20 -0400
Subject: [PATCH] sPuReMD, PG-PuReMD: revert valence angle patch.

---
 PG-PuReMD/src/cuda/cuda_valence_angles.cu | 2 +-
 PG-PuReMD/src/valence_angles.c            | 2 +-
 sPuReMD/src/valence_angles.c              | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/PG-PuReMD/src/cuda/cuda_valence_angles.cu b/PG-PuReMD/src/cuda/cuda_valence_angles.cu
index 09c288b7..996ab0ef 100644
--- a/PG-PuReMD/src/cuda/cuda_valence_angles.cu
+++ b/PG-PuReMD/src/cuda/cuda_valence_angles.cu
@@ -114,7 +114,7 @@ CUDA_GLOBAL void Cuda_Valence_Angles_Part1( reax_atom *my_atoms,
     else
     {
         vlpadj = workspace.nlp[j];
-        dSBO2 = (prod_SBO - 1.0) * (1.0 + p_val8 * workspace.dDelta_lp[j]);
+        dSBO2 = (prod_SBO - 1.0) * (1.0 - p_val8 * workspace.dDelta_lp[j]);
     }
 
     SBO = SBOp + (1.0 - prod_SBO) * (-workspace.Delta_boc[j] - p_val8 * vlpadj);
diff --git a/PG-PuReMD/src/valence_angles.c b/PG-PuReMD/src/valence_angles.c
index e4e8478c..e88346ca 100644
--- a/PG-PuReMD/src/valence_angles.c
+++ b/PG-PuReMD/src/valence_angles.c
@@ -186,7 +186,7 @@ void Valence_Angles( reax_system * const system, control_params * const control,
         else
         {
             vlpadj = workspace->nlp[j];
-            dSBO2 = (prod_SBO - 1.0) * (1.0 + p_val8 * workspace->dDelta_lp[j]);
+            dSBO2 = (prod_SBO - 1.0) * (1.0 - p_val8 * workspace->dDelta_lp[j]);
         }
 
         SBO = SBOp + (1.0 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj);
diff --git a/sPuReMD/src/valence_angles.c b/sPuReMD/src/valence_angles.c
index d8d7e5b1..3f9a9c8a 100644
--- a/sPuReMD/src/valence_angles.c
+++ b/sPuReMD/src/valence_angles.c
@@ -208,7 +208,7 @@ void Valence_Angles( reax_system *system, control_params *control,
             else
             {
                 vlpadj = workspace->nlp[j];
-                dSBO2 = (prod_SBO - 1.0) * (1.0 + p_val8 * workspace->dDelta_lp[j]);
+                dSBO2 = (prod_SBO - 1.0) * (1.0 - p_val8 * workspace->dDelta_lp[j]);
             }
 
             SBO = SBOp + (1.0 - prod_SBO) * (-workspace->Delta_boc[j] - p_val8 * vlpadj);
-- 
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