Merge commit d30f2cb6 from release-2020 into master

[alexxy/gromacs.git] / src / gromacs / modularsimulator / pmeloadbalancehelper.cpp

diff --git a/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp b/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp
index 718fc2ccbf1155e2f14f2acf6b1942190c3c28f7..11f9212f7cf5b905561e99056e5ab4dc67afe48e 100644 (file)
--- a/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp
+++ b/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020, 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.
@@ -91,7 +91,7 @@ void PmeLoadBalanceHelper::setup()
     GMX_RELEASE_ASSERT(box[0][0] != 0 && box[1][1] != 0 && box[2][2] != 0,
                        "PmeLoadBalanceHelper cannot be initialized with zero box.");
     pme_loadbal_init(&pme_loadbal_, cr_, mdlog_, *inputrec_, box, *fr_->ic, *fr_->nbv, fr_->pmedata,
-                     fr_->nbv->useGpu(), &bPMETunePrinting_);
+                     fr_->nbv->useGpu());
 }
 
 void PmeLoadBalanceHelper::run(gmx::Step step, gmx::Time gmx_unused time)
@@ -102,10 +102,12 @@ void PmeLoadBalanceHelper::run(gmx::Step step, gmx::Time gmx_unused time)
     }
 
     // PME grid + cut-off optimization with GPUs or PME nodes
+    // TODO pass SimulationWork object into this function, such that last argument can be set as
+    // simulationWork.useGpuPmePpCommunication as is done in main MD loop.
     pme_loadbal_do(pme_loadbal_, cr_, (isVerbose_ && MASTER(cr_)) ? stderr : nullptr, fplog_,
                    mdlog_, *inputrec_, fr_, statePropagatorData_->constBox(),
                    statePropagatorData_->constPositionsView().paddedArrayRef(), wcycle_, step,
-                   step - inputrec_->init_step, &bPMETunePrinting_);
+                   step - inputrec_->init_step, &bPMETunePrinting_, false);
 }
 
 void PmeLoadBalanceHelper::teardown()