#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/nbnxm/atomdata.h"
#include "gromacs/nbnxm/gpu_data_mgmt.h"
+#include "gromacs/nbnxm/gridset.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/nbnxm/pairlistsets.h"
#include "gromacs/pbcutil/ishift.h"
return reinterpret_cast<rvec *>(nb->atdat->fshift);
}
+/* Initialization for X buffer operations on GPU. */
+/* TODO Remove explicit pinning from host arrays from here and manage in a more natural way*/
+void nbnxn_gpu_init_x_to_nbat_x(const Nbnxm::GridSet &gridSet,
+ gmx_nbnxn_gpu_t *gpu_nbv,
+ const Nbnxm::AtomLocality locality)
+{
+ cudaError_t stat;
+ const Nbnxm::InteractionLocality iloc = ((locality == AtomLocality::Local) ?
+ InteractionLocality::Local : InteractionLocality::NonLocal);
+ cudaStream_t stream = gpu_nbv->stream[iloc];
+ bool bDoTime = gpu_nbv->bDoTime;
+ int gridBegin = 0, gridEnd = 0;
+
+
+ switch (locality)
+ {
+ case Nbnxm::AtomLocality::All:
+ gridBegin = 0;
+ gridEnd = gridSet.grids().size();
+ break;
+ case Nbnxm::AtomLocality::Local:
+ gridBegin = 0;
+ gridEnd = 1;
+ break;
+ case Nbnxm::AtomLocality::NonLocal:
+ gridBegin = 1;
+ gridEnd = gridSet.grids().size();
+ break;
+ case Nbnxm::AtomLocality::Count:
+ GMX_ASSERT(false, "Count is invalid locality specifier");
+ break;
+ }
+
+
+
+ for (int g = gridBegin; g < gridEnd; g++)
+ {
+
+ const Nbnxm::Grid &grid = gridSet.grids()[g];
+
+ //TODO improve naming here. Either use the getters straight or
+ //using variables with about the same name as the getters
+ const int ncxy = grid.numColumns();
+ const int *a = gridSet.atomIndices().data();
+ const int a_nalloc = gridSet.atomIndices().size();
+ const int *na_all = grid.cxy_na().data();
+ const int *cxy_ind = grid.cxy_ind().data();
+ const int natoms_nonlocal = gridSet.numRealAtomsTotal();
+
+ if (iloc == Nbnxm::InteractionLocality::Local)
+ {
+
+ if (gpu_nbv->xrvec)
+ {
+ freeDeviceBuffer(&gpu_nbv->xrvec);
+ }
+ //TODO replace with reallocateDeviceBuffer
+ allocateDeviceBuffer(&gpu_nbv->xrvec, natoms_nonlocal, nullptr);
+
+ if (gpu_nbv->abufops)
+ {
+ freeDeviceBuffer(&gpu_nbv->abufops);
+ }
+ //TODO replace with reallocateDeviceBuffer
+ allocateDeviceBuffer(&gpu_nbv->abufops, a_nalloc, nullptr);
+
+ if (a_nalloc > 0)
+ {
+ // source data must be pinned for H2D assertion. This should be moved into place where data is (re-)alloced.
+ stat = cudaHostRegister((void*) a, a_nalloc*sizeof(int), cudaHostRegisterDefault);
+ CU_RET_ERR(stat, "cudaHostRegister failed on a");
+
+ if (bDoTime)
+ {
+ gpu_nbv->timers->xf[locality].nb_h2d.openTimingRegion(stream);
+ }
+
+ copyToDeviceBuffer(&gpu_nbv->abufops, a, 0, a_nalloc, stream, GpuApiCallBehavior::Async, nullptr);
+
+ if (bDoTime)
+ {
+ gpu_nbv->timers->xf[locality].nb_h2d.closeTimingRegion(stream);
+ }
+
+ stat = cudaHostUnregister((void*) a);
+ CU_RET_ERR(stat, "cudaHostUnRegister failed on a");
+ }
+ }
+
+
+ if (gpu_nbv->nabufops[locality])
+ {
+ freeDeviceBuffer(&gpu_nbv->nabufops[locality]);
+
+ }
+ //TODO replace with reallocateDeviceBuffer
+ allocateDeviceBuffer(&gpu_nbv->nabufops[locality], ncxy, nullptr);
+
+ if (gpu_nbv->cxybufops[locality])
+ {
+ freeDeviceBuffer(&gpu_nbv->cxybufops[locality]);
+ }
+ //TODO replace with reallocateDeviceBuffer
+ allocateDeviceBuffer(&gpu_nbv->cxybufops[locality], ncxy, nullptr);
+
+ if (ncxy > 0)
+ {
+ // source data must be pinned for H2D assertion. This should be moved into place where data is (re-)alloced.
+ stat = cudaHostRegister((void*) na_all, ncxy*sizeof(int), cudaHostRegisterDefault);
+ CU_RET_ERR(stat, "cudaHostRegister failed on na_all");
+
+ if (bDoTime)
+ {
+ gpu_nbv->timers->xf[locality].nb_h2d.openTimingRegion(stream);
+ }
+
+ copyToDeviceBuffer(&gpu_nbv->nabufops[locality], na_all, 0, ncxy, stream, GpuApiCallBehavior::Async, nullptr);
+
+ if (bDoTime)
+ {
+ gpu_nbv->timers->xf[locality].nb_h2d.closeTimingRegion(stream);
+ }
+
+ stat = cudaHostUnregister((void*) na_all);
+ CU_RET_ERR(stat, "cudaHostUnRegister failed on na_all");
+
+ // source data must be pinned for H2D assertion. This should be moved into place where data is (re-)alloced.
+ stat = cudaHostRegister((void*) cxy_ind, ncxy*sizeof(int), cudaHostRegisterDefault);
+ CU_RET_ERR(stat, "cudaHostRegister failed on cxy_ind");
+
+ if (bDoTime)
+ {
+ gpu_nbv->timers->xf[locality].nb_h2d.openTimingRegion(stream);
+ }
+
+ copyToDeviceBuffer(&gpu_nbv->cxybufops[locality], cxy_ind, 0, ncxy, stream, GpuApiCallBehavior::Async, nullptr);
+
+ if (bDoTime)
+ {
+ gpu_nbv->timers->xf[locality].nb_h2d.closeTimingRegion(stream);
+ }
+
+ stat = cudaHostUnregister((void*) cxy_ind);
+ CU_RET_ERR(stat, "cudaHostUnRegister failed on cxy_ind");
+ }
+ }
+ return;
+}
+
} // namespace Nbnxm
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff