*/
#include "gmxpre.h"
-#include "gromacs/gpu_utils/device_stream_manager.h"
#include "gromacs/gpu_utils/pmalloc.h"
#include "gromacs/hardware/device_information.h"
#include "gromacs/mdtypes/interaction_const.h"
namespace Nbnxm
{
-/*! \brief Initialize \p atomdata first time; it only gets filled at pair-search. */
-static void initAtomdataFirst(NBAtomData* atomdata,
- int numTypes,
- const DeviceContext& deviceContext,
- const DeviceStream& localStream)
+void gpu_init_platform_specific(NbnxmGpu* /* nb */)
{
- atomdata->numTypes = numTypes;
- allocateDeviceBuffer(&atomdata->shiftVec, SHIFTS, deviceContext);
- atomdata->shiftVecUploaded = false;
-
- allocateDeviceBuffer(&atomdata->fShift, SHIFTS, deviceContext);
- allocateDeviceBuffer(&atomdata->eLJ, 1, deviceContext);
- allocateDeviceBuffer(&atomdata->eElec, 1, deviceContext);
-
- clearDeviceBufferAsync(&atomdata->fShift, 0, SHIFTS, localStream);
- clearDeviceBufferAsync(&atomdata->eElec, 0, 1, localStream);
- clearDeviceBufferAsync(&atomdata->eLJ, 0, 1, localStream);
-
- /* initialize to nullptr pointers to data that is not allocated here and will
- need reallocation in later */
- atomdata->xq = nullptr;
- atomdata->f = nullptr;
-
- /* size -1 indicates that the respective array hasn't been initialized yet */
- atomdata->numAtoms = -1;
- atomdata->numAtomsAlloc = -1;
-}
-
-/*! \brief Initialize the nonbonded parameter data structure. */
-static void initNbparam(NBParamGpu* nbp,
- const interaction_const_t& ic,
- const PairlistParams& listParams,
- const nbnxn_atomdata_t::Params& nbatParams,
- const DeviceContext& deviceContext)
-{
- const int numTypes = nbatParams.numTypes;
-
- set_cutoff_parameters(nbp, &ic, listParams);
-
- nbp->vdwType = nbnxmGpuPickVdwKernelType(&ic, nbatParams.ljCombinationRule);
- nbp->elecType = nbnxmGpuPickElectrostaticsKernelType(&ic, deviceContext.deviceInfo());
-
- /* generate table for PME */
- nbp->coulomb_tab = nullptr;
- if (nbp->elecType == ElecType::EwaldTab || nbp->elecType == ElecType::EwaldTabTwin)
- {
- GMX_RELEASE_ASSERT(ic.coulombEwaldTables, "Need valid Coulomb Ewald correction tables");
- init_ewald_coulomb_force_table(*ic.coulombEwaldTables, nbp, deviceContext);
- }
-
- /* set up LJ parameter lookup table */
- if (!useLjCombRule(nbp->vdwType))
- {
- static_assert(sizeof(decltype(nbp->nbfp)) == 2 * sizeof(decltype(*nbatParams.nbfp.data())),
- "Mismatch in the size of host / device data types");
- initParamLookupTable(&nbp->nbfp,
- &nbp->nbfp_texobj,
- reinterpret_cast<const Float2*>(nbatParams.nbfp.data()),
- numTypes * numTypes,
- deviceContext);
- }
-
- /* set up LJ-PME parameter lookup table */
- if (ic.vdwtype == VanDerWaalsType::Pme)
- {
- static_assert(sizeof(decltype(nbp->nbfp_comb))
- == 2 * sizeof(decltype(*nbatParams.nbfp_comb.data())),
- "Mismatch in the size of host / device data types");
- initParamLookupTable(&nbp->nbfp_comb,
- &nbp->nbfp_comb_texobj,
- reinterpret_cast<const Float2*>(nbatParams.nbfp_comb.data()),
- numTypes,
- deviceContext);
- }
-}
-
-NbnxmGpu* gpu_init(const gmx::DeviceStreamManager& deviceStreamManager,
- const interaction_const_t* ic,
- const PairlistParams& listParams,
- const nbnxn_atomdata_t* nbat,
- const bool bLocalAndNonlocal)
-{
- auto* nb = new NbnxmGpu();
- nb->deviceContext_ = &deviceStreamManager.context();
- nb->atdat = new NBAtomData;
- nb->nbparam = new NBParamGpu;
- nb->plist[InteractionLocality::Local] = new Nbnxm::gpu_plist;
- if (bLocalAndNonlocal)
- {
- nb->plist[InteractionLocality::NonLocal] = new Nbnxm::gpu_plist;
- }
-
- nb->bUseTwoStreams = bLocalAndNonlocal;
-
- nb->timers = nullptr;
- nb->timings = nullptr;
-
- /* init nbst */
- pmalloc(reinterpret_cast<void**>(&nb->nbst.eLJ), sizeof(*nb->nbst.eLJ));
- pmalloc(reinterpret_cast<void**>(&nb->nbst.eElec), sizeof(*nb->nbst.eElec));
- pmalloc(reinterpret_cast<void**>(&nb->nbst.fShift), SHIFTS * sizeof(*nb->nbst.fShift));
-
- init_plist(nb->plist[InteractionLocality::Local]);
-
- /* local/non-local GPU streams */
- GMX_RELEASE_ASSERT(deviceStreamManager.streamIsValid(gmx::DeviceStreamType::NonBondedLocal),
- "Local non-bonded stream should be initialized to use GPU for non-bonded.");
- const DeviceStream& localStream = deviceStreamManager.stream(gmx::DeviceStreamType::NonBondedLocal);
- nb->deviceStreams[InteractionLocality::Local] = &localStream;
- // In general, it's not strictly necessary to use 2 streams for SYCL, since they are
- // out-of-order. But for the time being, it will be less disruptive to keep them.
- if (nb->bUseTwoStreams)
- {
- init_plist(nb->plist[InteractionLocality::NonLocal]);
-
- GMX_RELEASE_ASSERT(deviceStreamManager.streamIsValid(gmx::DeviceStreamType::NonBondedNonLocal),
- "Non-local non-bonded stream should be initialized to use GPU for "
- "non-bonded with domain decomposition.");
- nb->deviceStreams[InteractionLocality::NonLocal] =
- &deviceStreamManager.stream(gmx::DeviceStreamType::NonBondedNonLocal);
- }
-
- nb->bDoTime = false;
-
- const nbnxn_atomdata_t::Params& nbatParams = nbat->params();
- const DeviceContext& deviceContext = *nb->deviceContext_;
-
- initNbparam(nb->nbparam, *ic, listParams, nbatParams, deviceContext);
- initAtomdataFirst(nb->atdat, nbatParams.numTypes, deviceContext, localStream);
-
- return nb;
+ // Nothing specific in SYCL
}
void gpu_upload_shiftvec(NbnxmGpu* nb, const nbnxn_atomdata_t* nbatom)
return;
}
+ delete nb->timers;
+ sfree(nb->timings);
+
NBAtomData* atdat = nb->atdat;
NBParamGpu* nbparam = nb->nbparam;
- if ((!nbparam->coulomb_tab)
- && (nbparam->elecType == ElecType::EwaldTab || nbparam->elecType == ElecType::EwaldTabTwin))
+ if (nbparam->elecType == ElecType::EwaldTab || nbparam->elecType == ElecType::EwaldTabTwin)
{
destroyParamLookupTable(&nbparam->coulomb_tab, nbparam->coulomb_tab_texobj);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff