From: Berk Hess <hess@kth.se>
Date: Thu, 20 Feb 2014 09:01:22 +0000 (+0100)
Subject: Fixed bug with LJ pot-switch in 4xN kernels
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=7ef5eaa461a2d0e50b18a59fcf278e9e843557f5;p=alexxy%2Fgromacs.git

Fixed bug with LJ pot-switch in 4xN kernels

The recent commit of LJ switch functions in the nbnxn kernels
contained a bug in the 4xN kernels which caused the force on some
pairs not to be switched.

Change-Id: Ib4303223924e92d7e84641071a4a56955de70274
---

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_inner.h b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_inner.h
index c6c457d81d..b7e54decdf 100644
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_inner.h
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_inner.h
@@ -1054,13 +1054,9 @@
 
 #ifdef CALC_LJ
 #ifdef CALC_COULOMB
-    fscal_S0    = gmx_simd_mul_r(rinvsq_S0,
-                                 gmx_simd_add_r(frcoul_S0,
-                                                gmx_simd_sub_r(FrLJ12_S0, FrLJ6_S0)));
+    fscal_S0    = gmx_simd_mul_r(rinvsq_S0, gmx_simd_add_r(frcoul_S0, frLJ_S0));
 #else
-    fscal_S0    = gmx_simd_mul_r(rinvsq_S0,
-                                 (
-                                     gmx_simd_sub_r(FrLJ12_S0, FrLJ6_S0)));
+    fscal_S0    = gmx_simd_mul_r(rinvsq_S0, frLJ_S0);
 #endif
 #ifdef CALC_COULOMB
     fscal_S1    = gmx_simd_mul_r(rinvsq_S1, gmx_simd_add_r(frcoul_S1, frLJ_S1));