Move the atomToInteractionLocality(...) into locality.h

The atomToInteractionLocality(...) does not depend on NBNXM
and can naturally reside alongside the definitions of localitiy
enumerations. This allows to combine haveGpuShortRangeWork(...)
functions in NBNXM, avoding confuciton of having two very similar
functions with different signatures.

diff --git a/src/gromacs/mdtypes/locality.h b/src/gromacs/mdtypes/locality.h
index 4805336f1ca4e5a01a59f38aba0b1b7e3760823f..709fcfa3ace519afedc06a7cada6a1135126f41f 100644 (file)
--- a/src/gromacs/mdtypes/locality.h
+++ b/src/gromacs/mdtypes/locality.h
@@ -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) 2019,2021, 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.
@@ -44,6 +44,7 @@
 #define GMX_MDTYPES_LOCALITY_H
 
 #include "gromacs/utility/enumerationhelpers.h"
+#include "gromacs/utility/exceptions.h"
 
 namespace gmx
 {
@@ -83,6 +84,33 @@ static const EnumerationArray<InteractionLocality, const char*> c_interactionLoc
     { "local", "non-local" }
 };
 
+/*! \brief Convert atom locality to interaction locality.
+ *
+ *  In the current implementation the this is straightforward conversion:
+ *  local to local, non-local to non-local.
+ *
+ *  \param[in] atomLocality Atom locality specifier
+ *  \returns                Interaction locality corresponding to the atom locality passed.
+ */
+static inline InteractionLocality atomToInteractionLocality(const AtomLocality atomLocality)
+{
+
+    /* determine interaction locality from atom locality */
+    if (atomLocality == AtomLocality::Local)
+    {
+        return InteractionLocality::Local;
+    }
+    else if (atomLocality == AtomLocality::NonLocal)
+    {
+        return InteractionLocality::NonLocal;
+    }
+    else
+    {
+        GMX_THROW(gmx::InconsistentInputError(
+                "Only Local and NonLocal atom locities can be converted to interaction locality."));
+    }
+}
+
 } // namespace gmx
 
 #endif // GMX_MDTYPES_LOCALITY_H

diff --git a/src/gromacs/nbnxm/cuda/nbnxm_cuda.cu b/src/gromacs/nbnxm/cuda/nbnxm_cuda.cu
index 76341b7a9742ac807d5d17f256302d76638b1c52..6a35676acff4ed2c1cf24b5b9876918b064400fd 100644 (file)
--- a/src/gromacs/nbnxm/cuda/nbnxm_cuda.cu
+++ b/src/gromacs/nbnxm/cuda/nbnxm_cuda.cu
@@ -726,7 +726,7 @@ void nbnxn_gpu_x_to_nbat_x(const Nbnxm::Grid&        grid,
     const int                  numColumns      = grid.numColumns();
     const int                  cellOffset      = grid.cellOffset();
     const int                  numAtomsPerCell = grid.numAtomsPerCell();
-    Nbnxm::InteractionLocality interactionLoc  = gpuAtomToInteractionLocality(locality);
+    Nbnxm::InteractionLocality interactionLoc  = atomToInteractionLocality(locality);
 
     const DeviceStream& deviceStream = *nb->deviceStreams[interactionLoc];
 

diff --git a/src/gromacs/nbnxm/gpu_common.h b/src/gromacs/nbnxm/gpu_common.h
index 39c6d29057b632315641f03cf150d7a2c5146ed7..e357433f0f6f6d823ff008536ebdda47c77b9348 100644 (file)
--- a/src/gromacs/nbnxm/gpu_common.h
+++ b/src/gromacs/nbnxm/gpu_common.h
@@ -196,7 +196,7 @@ static inline void gpu_accumulate_timings(gmx_wallclock_gpu_nbnxn_t* timings,
     }
 
     /* determine interaction locality from atom locality */
-    const InteractionLocality iLocality        = gpuAtomToInteractionLocality(atomLocality);
+    const InteractionLocality iLocality        = atomToInteractionLocality(atomLocality);
     const bool                didEnergyKernels = stepWork.computeEnergy;
 
     /* only increase counter once (at local F wait) */
@@ -261,7 +261,7 @@ bool gpu_try_finish_task(NbnxmGpu*                nb,
     GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
 
     /* determine interaction locality from atom locality */
-    const InteractionLocality iLocality = gpuAtomToInteractionLocality(aloc);
+    const InteractionLocality iLocality = atomToInteractionLocality(aloc);
 
 
     // Transfers are launched and therefore need to be waited on if:
@@ -277,7 +277,7 @@ bool gpu_try_finish_task(NbnxmGpu*                nb,
     //  We skip when during the non-local phase there was actually no work to do.
     //  This is consistent with nbnxn_gpu_launch_kernel but it also considers possible
     //  bonded GPU work.
-    if ((iLocality == InteractionLocality::Local) || haveGpuShortRangeWork(*nb, iLocality))
+    if ((iLocality == InteractionLocality::Local) || haveGpuShortRangeWork(nb, iLocality))
     {
         // Query the state of the GPU stream and return early if we're not done
         if (completionKind == GpuTaskCompletion::Check)
@@ -360,7 +360,7 @@ float gpu_wait_finish_task(NbnxmGpu*                nb,
                            gmx::ArrayRef<gmx::RVec> shiftForces,
                            gmx_wallcycle*           wcycle)
 {
-    auto cycleCounter = (gpuAtomToInteractionLocality(aloc) == InteractionLocality::Local)
+    auto cycleCounter = (atomToInteractionLocality(aloc) == InteractionLocality::Local)
                                 ? ewcWAIT_GPU_NB_L
                                 : ewcWAIT_GPU_NB_NL;
 

diff --git a/src/gromacs/nbnxm/gpu_common_utils.h b/src/gromacs/nbnxm/gpu_common_utils.h
index 6694f2b2fb86eee868bdfb1ac1ae893bc43e8461..43da174d41ae9088f96e81d0fbe8876ea634e822 100644 (file)
--- a/src/gromacs/nbnxm/gpu_common_utils.h
+++ b/src/gromacs/nbnxm/gpu_common_utils.h
@@ -73,47 +73,6 @@ static inline bool canSkipNonbondedWork(const NbnxmGpu& nb, InteractionLocality
     return (iloc == InteractionLocality::NonLocal && nb.plist[iloc]->nsci == 0);
 }
 
-/*! \brief Convert atom locality to interaction locality.
- *
- *  In the current implementation the this is straightforward conversion:
- *  local to local, non-local to non-local.
- *
- *  \param[in] atomLocality Atom locality specifier
- *  \returns                Interaction locality corresponding to the atom locality passed.
- */
-static inline InteractionLocality gpuAtomToInteractionLocality(const AtomLocality atomLocality)
-{
-
-    /* determine interaction locality from atom locality */
-    if (atomLocality == AtomLocality::Local)
-    {
-        return InteractionLocality::Local;
-    }
-    else if (atomLocality == AtomLocality::NonLocal)
-    {
-        return InteractionLocality::NonLocal;
-    }
-    else
-    {
-        GMX_THROW(gmx::InconsistentInputError(
-                "Only Local and NonLocal atom locities can be converted to interaction locality."));
-    }
-}
-
-/*! \brief Returns true if there is GPU short-range work for the given interaction locality.
- *
- * Note that as, unlike nonbonded tasks, bonded tasks are not split into local/nonlocal,
- * and therefore if there are GPU offloaded bonded interactions, this function will return
- * true for all interaction localities.
- *
- * \param[inout]  nb        Pointer to the nonbonded GPU data structure
- * \param[in]     iLocality Interaction locality identifier
- */
-static inline bool haveGpuShortRangeWork(const NbnxmGpu& nb, const gmx::InteractionLocality iLocality)
-{
-    return nb.haveWork[iLocality];
-}
-
 /*! \brief Calculate atom range and return start index and length.
  *
  * \param[in] atomData Atom descriptor data structure

diff --git a/src/gromacs/nbnxm/nbnxm.cpp b/src/gromacs/nbnxm/nbnxm.cpp
index 196befc92d22488042b9dc4c7c6d35834f5d0379..62febc366f525bd4c42c984220912c6efe4ea225 100644 (file)
--- a/src/gromacs/nbnxm/nbnxm.cpp
+++ b/src/gromacs/nbnxm/nbnxm.cpp
@@ -181,7 +181,7 @@ void nonbonded_verlet_t::atomdata_add_nbat_f_to_f(const gmx::AtomLocality  local
 
     /* Skip the reduction if there was no short-range GPU work to do
      * (either NB or both NB and bonded work). */
-    if (!pairlistIsSimple() && !Nbnxm::haveGpuShortRangeWork(gpu_nbv, locality))
+    if (!pairlistIsSimple() && !Nbnxm::haveGpuShortRangeWork(gpu_nbv, atomToInteractionLocality(locality)))
     {
         return;
     }

diff --git a/src/gromacs/nbnxm/nbnxm_gpu.h b/src/gromacs/nbnxm/nbnxm_gpu.h
index ebdba45b9d5358344ada92cdf4d485ee35883126..621878d9ebab2d5416368ac37dab1c4420a5e147 100644 (file)
--- a/src/gromacs/nbnxm/nbnxm_gpu.h
+++ b/src/gromacs/nbnxm/nbnxm_gpu.h
@@ -288,17 +288,19 @@ void setupGpuShortRangeWork(NbnxmGpu gmx_unused* nb,
                             const gmx::GpuBonded gmx_unused* gpuBonded,
                             gmx::InteractionLocality gmx_unused iLocality) GPU_FUNC_TERM;
 
-/*! \brief Returns true if there is GPU short-range work for the given atom locality.
+/*! \brief Returns true if there is GPU short-range work for the given interaction locality.
  *
  * Note that as, unlike nonbonded tasks, bonded tasks are not split into local/nonlocal,
  * and therefore if there are GPU offloaded bonded interactions, this function will return
  * true for both local and nonlocal atom range.
  *
- * \param[inout]  nb        Pointer to the nonbonded GPU data structure
- * \param[in]     aLocality Atom locality identifier
+ * \param[inout]  nb                   Pointer to the nonbonded GPU data structure
+ * \param[in]     interactionLocality  Interaction locality identifier
+ *
+ * \return Whether there is short range work for a given locality.
  */
 GPU_FUNC_QUALIFIER
-bool haveGpuShortRangeWork(const NbnxmGpu gmx_unused* nb, gmx::AtomLocality gmx_unused aLocality)
+bool haveGpuShortRangeWork(const NbnxmGpu gmx_unused* nb, gmx::InteractionLocality gmx_unused interactionLocality)
         GPU_FUNC_TERM_WITH_RETURN(false);
 
 /*! \brief sync CPU thread on coordinate copy to device

diff --git a/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp b/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp
index c4efe8d4589157791ac89e9ab19098f4300472ad..c16bb77cda016ee80ba6ce99ab3142306468e6ad 100644 (file)
--- a/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp
+++ b/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp
@@ -746,11 +746,11 @@ void setupGpuShortRangeWork(NbnxmGpu* nb, const gmx::GpuBonded* gpuBonded, const
                                || (gpuBonded != nullptr && gpuBonded->haveInteractions()));
 }
 
-bool haveGpuShortRangeWork(const NbnxmGpu* nb, const gmx::AtomLocality aLocality)
+bool haveGpuShortRangeWork(const NbnxmGpu* nb, const gmx::InteractionLocality interactionLocality)
 {
     GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
 
-    return haveGpuShortRangeWork(*nb, gpuAtomToInteractionLocality(aLocality));
+    return nb->haveWork[interactionLocality];
 }
 
 /*! \brief
@@ -765,7 +765,7 @@ void gpu_launch_cpyback(NbnxmGpu*                nb,
     GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
 
     /* determine interaction locality from atom locality */
-    const InteractionLocality iloc = gpuAtomToInteractionLocality(atomLocality);
+    const InteractionLocality iloc = atomToInteractionLocality(atomLocality);
     GMX_ASSERT(iloc == InteractionLocality::Local
                        || (iloc == InteractionLocality::NonLocal && nb->bNonLocalStreamDoneMarked == false),
                "Non-local stream is indicating that the copy back event is enqueued at the "
@@ -778,7 +778,7 @@ void gpu_launch_cpyback(NbnxmGpu*                nb,
     const DeviceStream& deviceStream = *nb->deviceStreams[iloc];
 
     /* don't launch non-local copy-back if there was no non-local work to do */
-    if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(*nb, iloc))
+    if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(nb, iloc))
     {
         /* TODO An alternative way to signal that non-local work is
            complete is to use a clEnqueueMarker+clEnqueueBarrier
@@ -910,7 +910,7 @@ void gpu_copy_xq_to_gpu(NbnxmGpu* nb, const nbnxn_atomdata_t* nbatom, const Atom
 {
     GMX_ASSERT(nb, "Need a valid nbnxn_gpu object");
 
-    const InteractionLocality iloc = gpuAtomToInteractionLocality(atomLocality);
+    const InteractionLocality iloc = atomToInteractionLocality(atomLocality);
 
     NBAtomData*         adat         = nb->atdat;
     gpu_plist*          plist        = nb->plist[iloc];
@@ -928,7 +928,7 @@ void gpu_copy_xq_to_gpu(NbnxmGpu* nb, const nbnxn_atomdata_t* nbatom, const Atom
        we always call the local local x+q copy (and the rest of the local
        work in nbnxn_gpu_launch_kernel().
      */
-    if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(*nb, iloc))
+    if ((iloc == InteractionLocality::NonLocal) && !haveGpuShortRangeWork(nb, iloc))
     {
         plist->haveFreshList = false;