src/gromacs/nbnxm/sycl/nbnxm_sycl_data_mgmt.cpp

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  35
  36 /*! \internal \file
  37  *  \brief
  38  *  Stubs of functions that must be defined by nbnxm sycl implementation.
  39  *
  40  *  \ingroup module_nbnxm
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/gpu_utils/device_stream_manager.h"
  45 #include "gromacs/hardware/device_information.h"
  46 #include "gromacs/mdtypes/interaction_const.h"
  47 #include "gromacs/nbnxm/atomdata.h"
  48 #include "gromacs/nbnxm/gpu_data_mgmt.h"
  49 #include "gromacs/nbnxm/nbnxm_gpu.h"
  50 #include "gromacs/nbnxm/nbnxm_gpu_data_mgmt.h"
  51 #include "gromacs/pbcutil/ishift.h"
  52 #include "gromacs/utility/exceptions.h"
  53
  54 #include "nbnxm_sycl_types.h"
  55
  56 namespace Nbnxm
  57 {
  58
  59 //! This function is documented in the header file
  60 void gpu_clear_outputs(NbnxmGpu* nb, bool computeVirial)
  61 {
  62     NBAtomData*         adat        = nb->atdat;
  63     const DeviceStream& localStream = *nb->deviceStreams[InteractionLocality::Local];
  64     // Clear forces
  65     clearDeviceBufferAsync(&adat->f, 0, nb->atdat->numAtoms, localStream);
  66     // Clear shift force array and energies if the outputs were used in the current step
  67     if (computeVirial)
  68     {
  69         clearDeviceBufferAsync(&adat->fShift, 0, SHIFTS, localStream);
  70         clearDeviceBufferAsync(&adat->eLJ, 0, 1, localStream);
  71         clearDeviceBufferAsync(&adat->eElec, 0, 1, localStream);
  72     }
  73 }
  74
  75 /*! \brief Initialize \p atomdata first time; it only gets filled at pair-search. */
  76 static void initAtomdataFirst(NbnxmGpu* nb, int numTypes, const DeviceContext& deviceContext)
  77 {
  78     const DeviceStream& localStream = *nb->deviceStreams[InteractionLocality::Local];
  79     NBAtomData*         atomdata    = nb->atdat;
  80     atomdata->numTypes              = numTypes;
  81     allocateDeviceBuffer(&atomdata->shiftVec, SHIFTS, deviceContext);
  82     atomdata->shiftVecUploaded = false;
  83
  84     allocateDeviceBuffer(&atomdata->fShift, SHIFTS, deviceContext);
  85     allocateDeviceBuffer(&atomdata->eLJ, 1, deviceContext);
  86     allocateDeviceBuffer(&atomdata->eElec, 1, deviceContext);
  87
  88     clearDeviceBufferAsync(&atomdata->fShift, 0, SHIFTS, localStream);
  89     clearDeviceBufferAsync(&atomdata->eElec, 0, 1, localStream);
  90     clearDeviceBufferAsync(&atomdata->eLJ, 0, 1, localStream);
  91
  92     /* initialize to nullptr pointers to data that is not allocated here and will
  93        need reallocation in later */
  94     atomdata->xq = nullptr;
  95     atomdata->f  = nullptr;
  96
  97     /* size -1 indicates that the respective array hasn't been initialized yet */
  98     atomdata->numAtoms      = -1;
  99     atomdata->numAtomsAlloc = -1;
 100 }
 101
 102 /*! \brief Initialize the nonbonded parameter data structure. */
 103 static void initNbparam(NBParamGpu*                     nbp,
 104                         const interaction_const_t&      ic,
 105                         const PairlistParams&           listParams,
 106                         const nbnxn_atomdata_t::Params& nbatParams,
 107                         const DeviceContext&            deviceContext)
 108 {
 109     const int numTypes = nbatParams.numTypes;
 110
 111     set_cutoff_parameters(nbp, &ic, listParams);
 112
 113     nbp->vdwType  = nbnxmGpuPickVdwKernelType(&ic, nbatParams.ljCombinationRule);
 114     nbp->elecType = nbnxmGpuPickElectrostaticsKernelType(&ic, deviceContext.deviceInfo());
 115
 116     /* generate table for PME */
 117     nbp->coulomb_tab = nullptr;
 118     if (nbp->elecType == ElecType::EwaldTab || nbp->elecType == ElecType::EwaldTabTwin)
 119     {
 120         GMX_RELEASE_ASSERT(ic.coulombEwaldTables, "Need valid Coulomb Ewald correction tables");
 121         init_ewald_coulomb_force_table(*ic.coulombEwaldTables, nbp, deviceContext);
 122     }
 123
 124     /* set up LJ parameter lookup table */
 125     if (!useLjCombRule(nbp->vdwType))
 126     {
 127         initParamLookupTable(
 128                 &nbp->nbfp, &nbp->nbfp_texobj, nbatParams.nbfp.data(), 2 * numTypes * numTypes, deviceContext);
 129     }
 130
 131     /* set up LJ-PME parameter lookup table */
 132     if (ic.vdwtype == VanDerWaalsType::Pme)
 133     {
 134         initParamLookupTable(
 135                 &nbp->nbfp_comb, &nbp->nbfp_comb_texobj, nbatParams.nbfp_comb.data(), 2 * numTypes, deviceContext);
 136     }
 137 }
 138
 139 NbnxmGpu* gpu_init(const gmx::DeviceStreamManager& deviceStreamManager,
 140                    const interaction_const_t*      ic,
 141                    const PairlistParams&           listParams,
 142                    const nbnxn_atomdata_t*         nbat,
 143                    const bool                      bLocalAndNonlocal)
 144 {
 145     auto* nb                              = new NbnxmGpu();
 146     nb->deviceContext_                    = &deviceStreamManager.context();
 147     nb->atdat                             = new NBAtomData;
 148     nb->nbparam                           = new NBParamGpu;
 149     nb->plist[InteractionLocality::Local] = new Nbnxm::gpu_plist;
 150     if (bLocalAndNonlocal)
 151     {
 152         nb->plist[InteractionLocality::NonLocal] = new Nbnxm::gpu_plist;
 153     }
 154
 155     nb->bUseTwoStreams = bLocalAndNonlocal;
 156
 157     nb->timers  = nullptr;
 158     nb->timings = nullptr;
 159
 160     /* init nbst */
 161     pmalloc(reinterpret_cast<void**>(&nb->nbst.eLJ), sizeof(*nb->nbst.eLJ));
 162     pmalloc(reinterpret_cast<void**>(&nb->nbst.eElec), sizeof(*nb->nbst.eElec));
 163     pmalloc(reinterpret_cast<void**>(&nb->nbst.fShift), SHIFTS * sizeof(*nb->nbst.fShift));
 164
 165     init_plist(nb->plist[InteractionLocality::Local]);
 166
 167     /* local/non-local GPU streams */
 168     GMX_RELEASE_ASSERT(deviceStreamManager.streamIsValid(gmx::DeviceStreamType::NonBondedLocal),
 169                        "Local non-bonded stream should be initialized to use GPU for non-bonded.");
 170     nb->deviceStreams[InteractionLocality::Local] =
 171             &deviceStreamManager.stream(gmx::DeviceStreamType::NonBondedLocal);
 172     // In general, it's not strictly necessary to use 2 streams for SYCL, since they are
 173     // out-of-order. But for the time being, it will be less disruptive to keep them.
 174     if (nb->bUseTwoStreams)
 175     {
 176         init_plist(nb->plist[InteractionLocality::NonLocal]);
 177
 178         GMX_RELEASE_ASSERT(deviceStreamManager.streamIsValid(gmx::DeviceStreamType::NonBondedNonLocal),
 179                            "Non-local non-bonded stream should be initialized to use GPU for "
 180                            "non-bonded with domain decomposition.");
 181         nb->deviceStreams[InteractionLocality::NonLocal] =
 182                 &deviceStreamManager.stream(gmx::DeviceStreamType::NonBondedNonLocal);
 183     }
 184
 185     nb->bDoTime = false;
 186
 187     const nbnxn_atomdata_t::Params& nbatParams    = nbat->params();
 188     const DeviceContext&            deviceContext = *nb->deviceContext_;
 189
 190     initNbparam(nb->nbparam, *ic, listParams, nbatParams, deviceContext);
 191     initAtomdataFirst(nb, nbatParams.numTypes, deviceContext);
 192
 193     return nb;
 194 }
 195
 196 void gpu_upload_shiftvec(NbnxmGpu* nb, const nbnxn_atomdata_t* nbatom)
 197 {
 198     NBAtomData*         adat        = nb->atdat;
 199     const DeviceStream& localStream = *nb->deviceStreams[InteractionLocality::Local];
 200
 201     /* only if we have a dynamic box */
 202     if (nbatom->bDynamicBox || !adat->shiftVecUploaded)
 203     {
 204         GMX_ASSERT(adat->shiftVec.elementSize() == sizeof(nbatom->shift_vec[0]),
 205                    "Sizes of host- and device-side shift vectors should be the same.");
 206         copyToDeviceBuffer(&adat->shiftVec,
 207                            reinterpret_cast<const Float3*>(nbatom->shift_vec.data()),
 208                            0,
 209                            SHIFTS,
 210                            localStream,
 211                            GpuApiCallBehavior::Async,
 212                            nullptr);
 213         adat->shiftVecUploaded = true;
 214     }
 215 }
 216
 217 void gpu_init_atomdata(NbnxmGpu* nb, const nbnxn_atomdata_t* nbat)
 218 {
 219     GMX_ASSERT(!nb->bDoTime, "Timing on SYCL not supported yet");
 220     NBAtomData*          atdat         = nb->atdat;
 221     const DeviceContext& deviceContext = *nb->deviceContext_;
 222     const DeviceStream&  localStream   = *nb->deviceStreams[InteractionLocality::Local];
 223
 224     int  numAtoms    = nbat->numAtoms();
 225     bool reallocated = false;
 226     if (numAtoms > atdat->numAtomsAlloc)
 227     {
 228         int numAlloc = over_alloc_small(numAtoms);
 229
 230         /* free up first if the arrays have already been initialized */
 231         if (atdat->numAtomsAlloc != -1)
 232         {
 233             freeDeviceBuffer(&atdat->f);
 234             freeDeviceBuffer(&atdat->xq);
 235             freeDeviceBuffer(&atdat->atomTypes);
 236             freeDeviceBuffer(&atdat->ljComb);
 237         }
 238
 239         allocateDeviceBuffer(&atdat->f, numAlloc, deviceContext);
 240         allocateDeviceBuffer(&atdat->xq, numAlloc, deviceContext);
 241         if (useLjCombRule(nb->nbparam->vdwType))
 242         {
 243             allocateDeviceBuffer(&atdat->ljComb, numAlloc, deviceContext);
 244         }
 245         else
 246         {
 247             allocateDeviceBuffer(&atdat->atomTypes, numAlloc, deviceContext);
 248         }
 249
 250         atdat->numAtomsAlloc = numAlloc;
 251         reallocated          = true;
 252     }
 253
 254     atdat->numAtoms      = numAtoms;
 255     atdat->numAtomsLocal = nbat->natoms_local;
 256
 257     /* need to clear GPU f output if realloc happened */
 258     if (reallocated)
 259     {
 260         clearDeviceBufferAsync(&atdat->f, 0, atdat->numAtomsAlloc, localStream);
 261     }
 262
 263     if (useLjCombRule(nb->nbparam->vdwType))
 264     {
 265         GMX_ASSERT(atdat->ljComb.elementSize() == sizeof(Float2),
 266                    "Size of the LJ parameters element should be equal to the size of float2.");
 267         copyToDeviceBuffer(&atdat->ljComb,
 268                            reinterpret_cast<const Float2*>(nbat->params().lj_comb.data()),
 269                            0,
 270                            numAtoms,
 271                            localStream,
 272                            GpuApiCallBehavior::Async,
 273                            nullptr);
 274     }
 275     else
 276     {
 277         GMX_ASSERT(atdat->atomTypes.elementSize() == sizeof(nbat->params().type[0]),
 278                    "Sizes of host- and device-side atom types should be the same.");
 279         copyToDeviceBuffer(&atdat->atomTypes,
 280                            nbat->params().type.data(),
 281                            0,
 282                            numAtoms,
 283                            localStream,
 284                            GpuApiCallBehavior::Async,
 285                            nullptr);
 286     }
 287 }
 288
 289 void gpu_free(NbnxmGpu* nb)
 290 {
 291     if (nb == nullptr)
 292     {
 293         return;
 294     }
 295
 296     NBAtomData* atdat   = nb->atdat;
 297     NBParamGpu* nbparam = nb->nbparam;
 298
 299     if ((!nbparam->coulomb_tab)
 300         && (nbparam->elecType == ElecType::EwaldTab || nbparam->elecType == ElecType::EwaldTabTwin))
 301     {
 302         destroyParamLookupTable(&nbparam->coulomb_tab, nbparam->coulomb_tab_texobj);
 303     }
 304
 305     if (!useLjCombRule(nb->nbparam->vdwType))
 306     {
 307         destroyParamLookupTable(&nbparam->nbfp, nbparam->nbfp_texobj);
 308     }
 309
 310     if (nbparam->vdwType == VdwType::EwaldGeom || nbparam->vdwType == VdwType::EwaldLB)
 311     {
 312         destroyParamLookupTable(&nbparam->nbfp_comb, nbparam->nbfp_comb_texobj);
 313     }
 314
 315     /* Free plist */
 316     auto* plist = nb->plist[InteractionLocality::Local];
 317     delete plist;
 318     if (nb->bUseTwoStreams)
 319     {
 320         auto* plist_nl = nb->plist[InteractionLocality::NonLocal];
 321         delete plist_nl;
 322     }
 323
 324     /* Free nbst */
 325     pfree(nb->nbst.eLJ);
 326     nb->nbst.eLJ = nullptr;
 327
 328     pfree(nb->nbst.eElec);
 329     nb->nbst.eElec = nullptr;
 330
 331     pfree(nb->nbst.fShift);
 332     nb->nbst.fShift = nullptr;
 333
 334     delete atdat;
 335     delete nbparam;
 336     delete nb;
 337 }
 338
 339 int gpu_min_ci_balanced(NbnxmGpu* nb)
 340 {
 341     // SYCL-TODO: Logic and magic values taken from OpenCL
 342     static constexpr unsigned int balancedFactor = 50;
 343     if (nb == nullptr)
 344     {
 345         return 0;
 346     }
 347     const cl::sycl::device device = nb->deviceContext_->deviceInfo().syclDevice;
 348     const int numComputeUnits     = device.get_info<cl::sycl::info::device::max_compute_units>();
 349     return balancedFactor * numComputeUnits;
 350 }
 351
 352 } // namespace Nbnxm