Conditionally pin GPU-related grid data

Data that is transferred to the GPU when the buffer ops is offloaded is
now only pinned when the nonbonded module uses GPU offload avoidign the
runtime errors encountered when a GPU-enabled build does not detect a
GPU and therefore the CUDA runtime refuses to register the memory.

Refs #2817 #2934

Change-Id: Iabbc0d9f37fad0e88cd39a078af1346e8f713ec1

diff --git a/src/gromacs/nbnxm/grid.cpp b/src/gromacs/nbnxm/grid.cpp
index a852b265d929800063f57123a120449ca237ac86..c69a9e8ac46128fe391ca196fb6ab67cc15af9f7 100644 (file)
--- a/src/gromacs/nbnxm/grid.cpp
+++ b/src/gromacs/nbnxm/grid.cpp
@@ -101,13 +101,14 @@ static real gridAtomDensity(int        numAtoms,
     return numAtoms/(size[XX]*size[YY]*size[ZZ]);
 }
 
-void Grid::setDimensions(const int           ddZone,
-                         const int           numAtoms,
-                         const rvec          lowerCorner,
-                         const rvec          upperCorner,
-                         real                atomDensity,
-                         const real          maxAtomGroupRadius,
-                         const bool          haveFep)
+void Grid::setDimensions(const int            ddZone,
+                         const int            numAtoms,
+                         const rvec           lowerCorner,
+                         const rvec           upperCorner,
+                         real                 atomDensity,
+                         const real           maxAtomGroupRadius,
+                         const bool           haveFep,
+                         gmx::PinningPolicy   pinningPolicy)
 {
     /* For the home zone we compute the density when not set (=-1) or when =0 */
     if (ddZone == 0 && atomDensity <= 0)
@@ -182,8 +183,8 @@ void Grid::setDimensions(const int           ddZone,
     /* We need one additional cell entry for particles moved by DD */
     cxy_na_.resize(numColumns() + 1);
     cxy_ind_.resize(numColumns() + 2);
-    changePinningPolicy(&cxy_na_, gmx::PinningPolicy::PinnedIfSupported);
-    changePinningPolicy(&cxy_ind_, gmx::PinningPolicy::PinnedIfSupported);
+    changePinningPolicy(&cxy_na_, pinningPolicy);
+    changePinningPolicy(&cxy_ind_, pinningPolicy);
 
     /* Worst case scenario of 1 atom in each last cell */
     int maxNumCells;

diff --git a/src/gromacs/nbnxm/grid.h b/src/gromacs/nbnxm/grid.h
index 488cb71c7b5e0200857f48acd9378beddc224988..a57d3ad684b692448d4459a09498908a6187d52c 100644 (file)
--- a/src/gromacs/nbnxm/grid.h
+++ b/src/gromacs/nbnxm/grid.h
@@ -464,7 +464,8 @@ class Grid
                            const rvec            upperCorner,
                            real                  atomDensity,
                            real                  maxAtomGroupRadius,
-                           bool                  haveFep);
+                           bool                  haveFep,
+                           gmx::PinningPolicy    pinningPolicy);
 
         //! Sets the cell indices using indices in \p gridSetData and \p gridWork
         void setCellIndices(int                             ddZone,

diff --git a/src/gromacs/nbnxm/gridset.cpp b/src/gromacs/nbnxm/gridset.cpp
index 8c82a8a9aaa0acd719405a9bcd26180fac39244a..34369acf9498be2d1dbc67a48765827d3c1a2211 100644 (file)
--- a/src/gromacs/nbnxm/gridset.cpp
+++ b/src/gromacs/nbnxm/gridset.cpp
@@ -87,7 +87,8 @@ GridSet::GridSet(const int                 ePBC,
                  const gmx_domdec_zones_t *ddZones,
                  const PairlistType        pairlistType,
                  const bool                haveFep,
-                 const int                 numThreads) :
+                 const int                 numThreads,
+                 gmx::PinningPolicy        pinningPolicy) :
     domainSetup_(ePBC, numDDCells, ddZones),
     grids_(numDDZones(domainSetup_.haveMultipleDomainsPerDim), Grid(pairlistType, haveFep_)),
     haveFep_(haveFep),
@@ -96,8 +97,8 @@ GridSet::GridSet(const int                 ePBC,
     gridWork_(numThreads)
 {
     clear_mat(box_);
-    changePinningPolicy(&gridSetData_.cells, gmx::PinningPolicy::PinnedIfSupported);
-    changePinningPolicy(&gridSetData_.atomIndices, gmx::PinningPolicy::PinnedIfSupported);
+    changePinningPolicy(&gridSetData_.cells, pinningPolicy);
+    changePinningPolicy(&gridSetData_.atomIndices, pinningPolicy);
 }
 
 void GridSet::setLocalAtomOrder()
@@ -181,11 +182,14 @@ void GridSet::putOnGrid(const matrix                    box,
     /* We always use the home zone (grid[0]) for setting the cell size,
      * since determining densities for non-local zones is difficult.
      */
+    // grid data used in GPU transfers inherits the gridset pinnin policy
+    auto pinPolicy = gridSetData_.cells.get_allocator().pinningPolicy();
     grid.setDimensions(ddZone, n - numAtomsMoved,
                        lowerCorner, upperCorner,
                        atomDensity,
                        maxAtomGroupRadius,
-                       haveFep_);
+                       haveFep_,
+                       pinPolicy);
 
     for (GridWork &work : gridWork_)
     {

diff --git a/src/gromacs/nbnxm/gridset.h b/src/gromacs/nbnxm/gridset.h
index 71f1cd101bfd59728dcb676914c79b6a1231bb3c..436438196e9a9967b199d0a5acf71ca7d3551ad8 100644 (file)
--- a/src/gromacs/nbnxm/gridset.h
+++ b/src/gromacs/nbnxm/gridset.h
@@ -103,7 +103,8 @@ class GridSet
                 const gmx_domdec_zones_t *ddZones,
                 PairlistType              pairlistType,
                 bool                      haveFep,
-                int                       numThreads);
+                int                       numThreads,
+                gmx::PinningPolicy        pinningPolicy);
 
         //! Puts the atoms in \p ddZone on the grid and copies the coordinates to \p nbat
         void putOnGrid(const matrix                    box,

diff --git a/src/gromacs/nbnxm/nbnxm_setup.cpp b/src/gromacs/nbnxm/nbnxm_setup.cpp
index 794f6f98d42b06d9d1ed71deb465bf837d258d18..18c8182dd5c944865856034b83581eaa51bcb7db 100644 (file)
--- a/src/gromacs/nbnxm/nbnxm_setup.cpp
+++ b/src/gromacs/nbnxm/nbnxm_setup.cpp
@@ -427,10 +427,11 @@ init_nb_verlet(const gmx::MDLogger     &mdlog,
         enbnxninitcombrule = enbnxninitcombruleNONE;
     }
 
-    auto nbat =
-        std::make_unique<nbnxn_atomdata_t>(useGpu ? gmx::PinningPolicy::PinnedIfSupported : gmx::PinningPolicy::CannotBePinned);
+    auto pinPolicy = (useGpu ? gmx::PinningPolicy::PinnedIfSupported : gmx::PinningPolicy::CannotBePinned);
 
-    int mimimumNumEnergyGroupNonbonded = ir->opts.ngener;
+    auto nbat      = std::make_unique<nbnxn_atomdata_t>(pinPolicy);
+
+    int  mimimumNumEnergyGroupNonbonded = ir->opts.ngener;
     if (ir->opts.ngener - ir->nwall == 1)
     {
         /* We have only one non-wall energy group, we do not need energy group
@@ -474,7 +475,8 @@ init_nb_verlet(const gmx::MDLogger     &mdlog,
                                      DOMAINDECOMP(cr) ? domdec_zones(cr->dd) : nullptr,
                                      pairlistParams.pairlistType,
                                      bFEP_NonBonded,
-                                     gmx_omp_nthreads_get(emntPairsearch));
+                                     gmx_omp_nthreads_get(emntPairsearch),
+                                     pinPolicy);
 
     return std::make_unique<nonbonded_verlet_t>(std::move(pairlistSets),
                                                 std::move(pairSearch),

diff --git a/src/gromacs/nbnxm/pairsearch.cpp b/src/gromacs/nbnxm/pairsearch.cpp
index d43e39be253cfd4fe459da597a58c66b778b6644..021f6cb25a4f1044df4167de6198b058a0ddc267 100644 (file)
--- a/src/gromacs/nbnxm/pairsearch.cpp
+++ b/src/gromacs/nbnxm/pairsearch.cpp
@@ -113,8 +113,9 @@ PairSearch::PairSearch(const int                 ePBC,
                        const gmx_domdec_zones_t *ddZones,
                        const PairlistType        pairlistType,
                        const bool                haveFep,
-                       const int                 maxNumThreads) :
-    gridSet_(ePBC, numDDCells, ddZones, pairlistType, haveFep, maxNumThreads),
+                       const int                 maxNumThreads,
+                       gmx::PinningPolicy        pinningPolicy) :
+    gridSet_(ePBC, numDDCells, ddZones, pairlistType, haveFep, maxNumThreads, pinningPolicy),
     work_(maxNumThreads)
 {
     cycleCounting_.recordCycles_ = (getenv("GMX_NBNXN_CYCLE") != nullptr);

diff --git a/src/gromacs/nbnxm/pairsearch.h b/src/gromacs/nbnxm/pairsearch.h
index b4ec14b72c1775615ac7d1e32768cc05a29a0e9b..10ab4d15f9bac7289f7e48361c28ff323d685ac1 100644 (file)
--- a/src/gromacs/nbnxm/pairsearch.h
+++ b/src/gromacs/nbnxm/pairsearch.h
@@ -211,7 +211,8 @@ class PairSearch
                    const gmx_domdec_zones_t *zones,
                    PairlistType              pairlistType,
                    bool                      haveFep,
-                   int                       maxNumthreads);
+                   int                       maxNumthreads,
+                   gmx::PinningPolicy        pinningPolicy);
 
         //! Sets the order of the local atoms to the order grid atom ordering
         void setLocalAtomOrder()