From: Magnus Lundborg <magnus.lundborg@scilifelab.se>
Date: Thu, 21 Oct 2021 20:14:50 +0000 (+0200)
Subject: Avoid comparing Simd types to real 0 when making masks in NB FEP kernel.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?p=alexxy%2Fgromacs.git;a=commitdiff_plain;h=5cc9f01e5d41044a628ffa2ac8b7992398fc5190

Avoid comparing Simd types to real 0 when making masks in NB FEP kernel.

Refs #4230
---

diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
index 214e41a9d9..85f998cfc5 100644
--- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
+++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp
@@ -864,12 +864,12 @@ static void nb_free_energy_kernel(const t_nblist&
                         if constexpr (vdwInteractionTypeIsEwald)
                         {
                             computeVdwInteraction =
-                                    (r < rVdw && (c6[i] != 0 || c12[i] != 0) && bPairIncluded);
+                                    (r < rVdw && (c6[i] != zero || c12[i] != zero) && bPairIncluded);
                         }
                         else
                         {
                             computeVdwInteraction =
-                                    (rV < rVdw && (c6[i] != 0 || c12[i] != 0) && bPairIncluded);
+                                    (rV < rVdw && (c6[i] != zero || c12[i] != zero) && bPairIncluded);
                         }
                         if (gmx::anyTrue(computeVdwInteraction))
                         {