From: Szilárd Páll <pall.szilard@gmail.com>
Date: Mon, 27 Sep 2021 16:23:05 +0000 (+0200)
Subject: Fix stepWork.useGpuXHalo on search steps
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=42ca95dcc19ac31c54ea1adf77eaa9df4c33603e;p=alexxy%2Fgromacs.git

Fix stepWork.useGpuXHalo on search steps

The value of stepWork.useGpuXHalo was not correct on search steps when
mdrun always falls back to comunicating over the CPU.
---

diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
index 3882768ada..13a13d23ea 100644
--- a/src/gromacs/mdlib/sim_util.cpp
+++ b/src/gromacs/mdlib/sim_util.cpp
@@ -987,7 +987,7 @@ static StepWorkload setupStepWorkload(const int                     legacyFlags,
     const bool rankHasGpuPmeTask = simulationWork.useGpuPme && !simulationWork.haveSeparatePmeRank;
     flags.useGpuPmeFReduction    = flags.computeSlowForces && flags.useGpuFBufferOps
                                 && (rankHasGpuPmeTask || simulationWork.useGpuPmePpCommunication);
-    flags.useGpuXHalo          = simulationWork.useGpuHaloExchange;
+    flags.useGpuXHalo          = simulationWork.useGpuHaloExchange && !flags.doNeighborSearch;
     flags.useGpuFHalo          = simulationWork.useGpuHaloExchange && flags.useGpuFBufferOps;
     flags.haveGpuPmeOnThisRank = rankHasGpuPmeTask && flags.computeSlowForces;
     flags.combineMtsForcesBeforeHaloExchange =