#include "nbnxm_gpu_data_mgmt.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"
#include "gromacs/mdtypes/simulation_workload.h"
}
}
-void set_cutoff_parameters(NBParamGpu* nbp, const interaction_const_t* ic, const PairlistParams& listParams)
+void set_cutoff_parameters(NBParamGpu* nbp, const interaction_const_t& ic, const PairlistParams& listParams)
{
- nbp->ewald_beta = ic->ewaldcoeff_q;
- nbp->sh_ewald = ic->sh_ewald;
- nbp->epsfac = ic->epsfac;
- nbp->two_k_rf = 2.0 * ic->reactionFieldCoefficient;
- nbp->c_rf = ic->reactionFieldShift;
- nbp->rvdw_sq = ic->rvdw * ic->rvdw;
- nbp->rcoulomb_sq = ic->rcoulomb * ic->rcoulomb;
+ nbp->ewald_beta = ic.ewaldcoeff_q;
+ nbp->sh_ewald = ic.sh_ewald;
+ nbp->epsfac = ic.epsfac;
+ nbp->two_k_rf = 2.0 * ic.reactionFieldCoefficient;
+ nbp->c_rf = ic.reactionFieldShift;
+ nbp->rvdw_sq = ic.rvdw * ic.rvdw;
+ nbp->rcoulomb_sq = ic.rcoulomb * ic.rcoulomb;
nbp->rlistOuter_sq = listParams.rlistOuter * listParams.rlistOuter;
nbp->rlistInner_sq = listParams.rlistInner * listParams.rlistInner;
nbp->useDynamicPruning = listParams.useDynamicPruning;
- nbp->sh_lj_ewald = ic->sh_lj_ewald;
- nbp->ewaldcoeff_lj = ic->ewaldcoeff_lj;
+ nbp->sh_lj_ewald = ic.sh_lj_ewald;
+ nbp->ewaldcoeff_lj = ic.ewaldcoeff_lj;
- nbp->rvdw_switch = ic->rvdw_switch;
- nbp->dispersion_shift = ic->dispersion_shift;
- nbp->repulsion_shift = ic->repulsion_shift;
- nbp->vdw_switch = ic->vdw_switch;
+ nbp->rvdw_switch = ic.rvdw_switch;
+ nbp->dispersion_shift = ic.dispersion_shift;
+ nbp->repulsion_shift = ic.repulsion_shift;
+ nbp->vdw_switch = ic.vdw_switch;
}
-void gpu_pme_loadbal_update_param(const nonbonded_verlet_t* nbv, const interaction_const_t* ic)
+void gpu_pme_loadbal_update_param(const nonbonded_verlet_t* nbv, const interaction_const_t& ic)
{
if (!nbv || !nbv->useGpu())
{
set_cutoff_parameters(nbp, ic, nbv->pairlistSets().params());
- nbp->elecType = nbnxn_gpu_pick_ewald_kernel_type(*ic, nb->deviceContext_->deviceInfo());
+ nbp->elecType = nbnxn_gpu_pick_ewald_kernel_type(ic, nb->deviceContext_->deviceInfo());
- GMX_RELEASE_ASSERT(ic->coulombEwaldTables, "Need valid Coulomb Ewald correction tables");
- init_ewald_coulomb_force_table(*ic->coulombEwaldTables, nbp, *nb->deviceContext_);
+ GMX_RELEASE_ASSERT(ic.coulombEwaldTables, "Need valid Coulomb Ewald correction tables");
+ init_ewald_coulomb_force_table(*ic.coulombEwaldTables, nbp, *nb->deviceContext_);
}
void init_plist(gpu_plist* pl)
t->dynamicPruneTime.t = 0.0;
}
+/*! \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)
+{
+ 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());
+
+ if (ic.vdwtype == VanDerWaalsType::Pme)
+ {
+ if (ic.ljpme_comb_rule == LongRangeVdW::Geom)
+ {
+ GMX_ASSERT(nbatParams.ljCombinationRule == LJCombinationRule::Geometric,
+ "Combination rule mismatch!");
+ }
+ else
+ {
+ GMX_ASSERT(nbatParams.ljCombinationRule == LJCombinationRule::LorentzBerthelot,
+ "Combination rule mismatch!");
+ }
+ }
+
+ /* generate table for PME */
+ 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);
+ }
+ else
+ {
+ // Need to initialize for OpenCL, since it is unconditionally used as a kernel argument.
+ allocateDeviceBuffer(&nbp->coulomb_tab, 1, 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);
+ }
+ else
+ {
+ // Need to initialize for OpenCL, since it is unconditionally used as a kernel argument.
+ allocateDeviceBuffer(&nbp->nbfp, 1, 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);
+ }
+ else
+ {
+ // Need to initialize for OpenCL, since it is unconditionally used as a kernel argument.
+ allocateDeviceBuffer(&nbp->nbfp_comb, 1, 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;
+
+ GMX_ASSERT(!(GMX_GPU_SYCL && !nb->bDoTime), "GPU timing is not supported in SYCL");
+ nb->timers = new Nbnxm::GpuTimers();
+ snew(nb->timings, 1);
+
+ /* WARNING: CUDA timings are incorrect with multiple streams.
+ * This is the main reason why they are disabled by default.
+ * Can be enabled by setting GMX_ENABLE_GPU_TIMING environment variable.
+ * TODO: Consider turning on by default when we can detect nr of streams.
+ *
+ * OpenCL timing is enabled by default and can be disabled by
+ * GMX_DISABLE_GPU_TIMING environment variable.
+ *
+ * Timing is disabled in SYCL.
+ */
+ nb->bDoTime = (GMX_GPU_CUDA && (getenv("GMX_ENABLE_GPU_TIMING") != nullptr))
+ || (GMX_GPU_OPENCL && (getenv("GMX_DISABLE_GPU_TIMING") == nullptr));
+
+ if (nb->bDoTime)
+ {
+ init_timings(nb->timings);
+ }
+
+ /* 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);
+ }
+
+ 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);
+
+ gpu_init_platform_specific(nb);
+
+ if (debug)
+ {
+ fprintf(debug, "Initialized NBNXM GPU data structures.\n");
+ }
+
+ return nb;
+}
+
//! This function is documented in the header file
void gpu_init_pairlist(NbnxmGpu* nb, const NbnxnPairlistGpu* h_plist, const InteractionLocality iloc)
{
{
freeDeviceBuffer(&atdat->f);
freeDeviceBuffer(&atdat->xq);
- freeDeviceBuffer(&atdat->ljComb);
- freeDeviceBuffer(&atdat->atomTypes);
+ if (useLjCombRule(nb->nbparam->vdwType))
+ {
+ freeDeviceBuffer(&atdat->ljComb);
+ }
+ else
+ {
+ freeDeviceBuffer(&atdat->atomTypes);
+ }
}
|| (nb->nbparam->elecType == ElecType::EwaldAnaTwin));
}
-enum ElecType nbnxmGpuPickElectrostaticsKernelType(const interaction_const_t* ic,
+enum ElecType nbnxmGpuPickElectrostaticsKernelType(const interaction_const_t& ic,
const DeviceInformation& deviceInfo)
{
- if (ic->eeltype == CoulombInteractionType::Cut)
+ if (ic.eeltype == CoulombInteractionType::Cut)
{
return ElecType::Cut;
}
- else if (EEL_RF(ic->eeltype))
+ else if (EEL_RF(ic.eeltype))
{
return ElecType::RF;
}
- else if ((EEL_PME(ic->eeltype) || ic->eeltype == CoulombInteractionType::Ewald))
+ else if ((EEL_PME(ic.eeltype) || ic.eeltype == CoulombInteractionType::Ewald))
{
- return nbnxn_gpu_pick_ewald_kernel_type(*ic, deviceInfo);
+ return nbnxn_gpu_pick_ewald_kernel_type(ic, deviceInfo);
}
else
{
GMX_THROW(gmx::InconsistentInputError(
gmx::formatString("The requested electrostatics type %s is not implemented in "
"the GPU accelerated kernels!",
- enumValueToString(ic->eeltype))));
+ enumValueToString(ic.eeltype))));
}
}
-enum VdwType nbnxmGpuPickVdwKernelType(const interaction_const_t* ic, LJCombinationRule ljCombinationRule)
+enum VdwType nbnxmGpuPickVdwKernelType(const interaction_const_t& ic, LJCombinationRule ljCombinationRule)
{
- if (ic->vdwtype == VanDerWaalsType::Cut)
+ if (ic.vdwtype == VanDerWaalsType::Cut)
{
- switch (ic->vdw_modifier)
+ switch (ic.vdw_modifier)
{
case InteractionModifiers::None:
case InteractionModifiers::PotShift:
GMX_THROW(gmx::InconsistentInputError(
gmx::formatString("The requested VdW interaction modifier %s is not "
"implemented in the GPU accelerated kernels!",
- enumValueToString(ic->vdw_modifier))));
+ enumValueToString(ic.vdw_modifier))));
}
}
- else if (ic->vdwtype == VanDerWaalsType::Pme)
+ else if (ic.vdwtype == VanDerWaalsType::Pme)
{
- if (ic->ljpme_comb_rule == LongRangeVdW::Geom)
+ if (ic.ljpme_comb_rule == LongRangeVdW::Geom)
{
assert(ljCombinationRule == LJCombinationRule::Geometric);
return VdwType::EwaldGeom;
{
GMX_THROW(gmx::InconsistentInputError(gmx::formatString(
"The requested VdW type %s is not implemented in the GPU accelerated kernels!",
- enumValueToString(ic->vdwtype))));
+ enumValueToString(ic.vdwtype))));
}
}
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