Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / nbnxn_kernel_gpu_ref.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.c b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.c
index ef2c42f9a0484e69eab4a3067e0a79ef193da3b8..918c92b039f3a47298a1ff0f313d5f315601ad60 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.c
@@ -177,7 +177,7 @@ nbnxn_kernel_gpu_ref(const nbnxn_pairlist_t     *nbl,
             else
             {
                 /* last factor 1/sqrt(pi) */
-                vctot *= -facel*iconst->ewaldcoeff*0.564189583548;
+                vctot *= -facel*iconst->ewaldcoeff*M_1_SQRTPI;
             }
         }