// TODO Remove this comment when the above order issue is resolved
#include "gromacs/gpu_utils/cudautils.cuh"
#include "gromacs/gpu_utils/device_context.h"
-#include "gromacs/gpu_utils/device_stream_manager.h"
#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/gpu_utils/gpueventsynchronizer.cuh"
#include "gromacs/gpu_utils/pmalloc.h"
*/
static unsigned int gpu_min_ci_balanced_factor = 44;
-/*! Initializes the atomdata structure first time, it only gets filled at
- pair-search. */
-static void init_atomdata_first(NBAtomData* ad,
- int nTypes,
- const DeviceContext& deviceContext,
- const DeviceStream& localStream)
+void gpu_init_platform_specific(NbnxmGpu* /* nb */)
{
- ad->numTypes = nTypes;
- allocateDeviceBuffer(&ad->shiftVec, SHIFTS, deviceContext);
- ad->shiftVecUploaded = false;
-
- allocateDeviceBuffer(&ad->fShift, SHIFTS, deviceContext);
- allocateDeviceBuffer(&ad->eLJ, 1, deviceContext);
- allocateDeviceBuffer(&ad->eElec, 1, deviceContext);
-
- clearDeviceBufferAsync(&ad->fShift, 0, SHIFTS, localStream);
- clearDeviceBufferAsync(&ad->eElec, 0, 1, localStream);
- clearDeviceBufferAsync(&ad->eLJ, 0, 1, localStream);
-
- /* initialize to nullptr poiters to data that is not allocated here and will
- need reallocation in nbnxn_cuda_init_atomdata */
- ad->xq = nullptr;
- ad->f = nullptr;
-
- /* size -1 indicates that the respective array hasn't been initialized yet */
- ad->numAtoms = -1;
- ad->numAtomsAlloc = -1;
-}
-
-/*! Initializes the nonbonded parameter data structure. */
-static void init_nbparam(NBParamGpu* nbp,
- const interaction_const_t* ic,
- const PairlistParams& listParams,
- const nbnxn_atomdata_t::Params& nbatParams,
- const DeviceContext& deviceContext)
-{
- const int ntypes = nbatParams.numTypes;
-
- set_cutoff_parameters(nbp, ic, listParams);
-
- /* The kernel code supports LJ combination rules (geometric and LB) for
- * all kernel types, but we only generate useful combination rule kernels.
- * We currently only use LJ combination rule (geometric and LB) kernels
- * for plain cut-off LJ. On Maxwell the force only kernels speed up 15%
- * with PME and 20% with RF, the other kernels speed up about half as much.
- * For LJ force-switch the geometric rule would give 7% speed-up, but this
- * combination is rarely used. LJ force-switch with LB rule is more common,
- * but gives only 1% speed-up.
- */
- 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()),
- ntypes * ntypes,
- 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()),
- ntypes,
- deviceContext);
- }
-}
-
-NbnxmGpu* gpu_init(const gmx::DeviceStreamManager& deviceStreamManager,
- const interaction_const_t* ic,
- const PairlistParams& listParams,
- const nbnxn_atomdata_t* nbat,
- bool bLocalAndNonlocal)
-{
- auto nb = new NbnxmGpu();
- nb->deviceContext_ = &deviceStreamManager.context();
- snew(nb->atdat, 1);
- snew(nb->nbparam, 1);
- snew(nb->plist[InteractionLocality::Local], 1);
- if (bLocalAndNonlocal)
- {
- snew(nb->plist[InteractionLocality::NonLocal], 1);
- }
-
- nb->bUseTwoStreams = bLocalAndNonlocal;
-
- nb->timers = new Nbnxm::GpuTimers();
- snew(nb->timings, 1);
-
- /* init nbst */
- pmalloc((void**)&nb->nbst.eLJ, sizeof(*nb->nbst.eLJ));
- pmalloc((void**)&nb->nbst.eElec, sizeof(*nb->nbst.eElec));
- pmalloc((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;
- if (nb->bUseTwoStreams)
- {
- init_plist(nb->plist[InteractionLocality::NonLocal]);
-
- /* Note that the device we're running on does not have to support
- * priorities, because we are querying the priority range which in this
- * case will be a single value.
- */
- 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);
- ;
- }
-
- /* WARNING: CUDA timings are incorrect with multiple streams.
- * This is the main reason why they are disabled by default.
- */
- // TODO: Consider turning on by default when we can detect nr of streams.
- nb->bDoTime = (getenv("GMX_ENABLE_GPU_TIMING") != nullptr);
-
- if (nb->bDoTime)
- {
- init_timings(nb->timings);
- }
-
/* set the kernel type for the current GPU */
/* pick L1 cache configuration */
cuda_set_cacheconfig();
-
- const nbnxn_atomdata_t::Params& nbatParams = nbat->params();
- const DeviceContext& deviceContext = *nb->deviceContext_;
- init_atomdata_first(nb->atdat, nbatParams.numTypes, deviceContext, localStream);
- init_nbparam(nb->nbparam, ic, listParams, nbatParams, deviceContext);
-
- nb->atomIndicesSize = 0;
- nb->atomIndicesSize_alloc = 0;
- nb->ncxy_na = 0;
- nb->ncxy_na_alloc = 0;
- nb->ncxy_ind = 0;
- nb->ncxy_ind_alloc = 0;
-
- if (debug)
- {
- fprintf(debug, "Initialized CUDA data structures.\n");
- }
-
- return nb;
}
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);
}
- delete nb->timers;
-
if (!useLjCombRule(nb->nbparam->vdwType))
{
destroyParamLookupTable(&nbparam->nbfp, nbparam->nbfp_texobj);
freeDeviceBuffer(&atdat->f);
freeDeviceBuffer(&atdat->xq);
- freeDeviceBuffer(&atdat->atomTypes);
- freeDeviceBuffer(&atdat->ljComb);
+ if (useLjCombRule(nb->nbparam->vdwType))
+ {
+ freeDeviceBuffer(&atdat->ljComb);
+ }
+ else
+ {
+ freeDeviceBuffer(&atdat->atomTypes);
+ }
/* Free plist */
auto* plist = nb->plist[InteractionLocality::Local];
freeDeviceBuffer(&plist->cj4);
freeDeviceBuffer(&plist->imask);
freeDeviceBuffer(&plist->excl);
- sfree(plist);
+ delete plist;
if (nb->bUseTwoStreams)
{
auto* plist_nl = nb->plist[InteractionLocality::NonLocal];
freeDeviceBuffer(&plist_nl->cj4);
freeDeviceBuffer(&plist_nl->imask);
freeDeviceBuffer(&plist_nl->excl);
- sfree(plist_nl);
+ delete plist_nl;
}
/* Free nbst */
pfree(nb->nbst.fShift);
nb->nbst.fShift = nullptr;
- sfree(atdat);
- sfree(nbparam);
- sfree(nb->timings);
+ delete atdat;
+ delete nbparam;
delete nb;
if (debug)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff