From 46432c9d5dc2cd0d99c78686a5a550fb8d8d60f8 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Wed, 22 Mar 2017 19:16:31 +0100 Subject: [PATCH] Fix unused SIMD PME table kernel The nbnxn 2xNN PME kernel with tabulated correction had incorrect forces by a factor 1 to 2. This kernel flavor could only be selected manually by setting an environment variable. Change-Id: I9a0ab8b155000ed43abbea3a9a7a58f692a884ec --- .../mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h index 6d3c057d40..ac30b0b0ef 100644 --- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h +++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2012,2013,2014,2015,2016, by the GROMACS development team, led by + * Copyright (c) 2012,2013,2014,2015,2016,2017, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -440,6 +440,8 @@ gatherLoadUBySimdIntTranspose<1>(tab_coul_V, ti_S0, &ctabv_S0, &dum_S0); gatherLoadUBySimdIntTranspose<1>(tab_coul_F, ti_S2, &ctab0_S2, &ctab1_S2); gatherLoadUBySimdIntTranspose<1>(tab_coul_V, ti_S2, &ctabv_S2, &dum_S2); + ctab1_S0 = ctab1_S0 - ctab0_S0; + ctab1_S2 = ctab1_S2 - ctab0_S2; #endif #endif fsub_S0 = fma(frac_S0, ctab1_S0, ctab0_S0); -- 2.11.4.GIT