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); -- GitLab