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38 * Stubs of functions that must be defined by nbnxm sycl implementation.
40 * \ingroup module_nbnxm
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"
54 #include "nbnxm_sycl_types.h"
59 //! This function is documented in the header file
60 void gpu_clear_outputs(NbnxmGpu* nb, bool computeVirial)
62 sycl_atomdata_t* adat = nb->atdat;
63 const DeviceStream& localStream = *nb->deviceStreams[InteractionLocality::Local];
65 clearDeviceBufferAsync(&adat->f, 0, nb->atdat->natoms, localStream);
66 // Clear shift force array and energies if the outputs were used in the current step
69 clearDeviceBufferAsync(&adat->fShift, 0, SHIFTS, localStream);
70 clearDeviceBufferAsync(&adat->eLJ, 0, 1, localStream);
71 clearDeviceBufferAsync(&adat->eElec, 0, 1, localStream);
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)
78 const DeviceStream& localStream = *nb->deviceStreams[InteractionLocality::Local];
79 sycl_atomdata_t* atomdata = nb->atdat;
80 atomdata->numTypes = numTypes;
81 allocateDeviceBuffer(&atomdata->shiftVec, SHIFTS, deviceContext);
82 atomdata->shiftVecUploaded = false;
84 allocateDeviceBuffer(&atomdata->fShift, SHIFTS, deviceContext);
85 allocateDeviceBuffer(&atomdata->eLJ, 1, deviceContext);
86 allocateDeviceBuffer(&atomdata->eElec, 1, deviceContext);
88 clearDeviceBufferAsync(&atomdata->fShift, 0, SHIFTS, localStream);
89 clearDeviceBufferAsync(&atomdata->eElec, 0, 1, localStream);
90 clearDeviceBufferAsync(&atomdata->eLJ, 0, 1, localStream);
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;
97 /* size -1 indicates that the respective array hasn't been initialized yet */
98 atomdata->natoms = -1;
99 atomdata->numAlloc = -1;
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)
109 const int numTypes = nbatParams.numTypes;
111 set_cutoff_parameters(nbp, &ic, listParams);
113 nbp->vdwType = nbnxmGpuPickVdwKernelType(&ic, nbatParams.ljCombinationRule);
114 nbp->elecType = nbnxmGpuPickElectrostaticsKernelType(&ic, deviceContext.deviceInfo());
116 /* generate table for PME */
117 nbp->coulomb_tab = nullptr;
118 if (nbp->elecType == ElecType::EwaldTab || nbp->elecType == ElecType::EwaldTabTwin)
120 GMX_RELEASE_ASSERT(ic.coulombEwaldTables, "Need valid Coulomb Ewald correction tables");
121 init_ewald_coulomb_force_table(*ic.coulombEwaldTables, nbp, deviceContext);
124 /* set up LJ parameter lookup table */
125 if (!useLjCombRule(nbp->vdwType))
127 initParamLookupTable(
128 &nbp->nbfp, &nbp->nbfp_texobj, nbatParams.nbfp.data(), 2 * numTypes * numTypes, deviceContext);
131 /* set up LJ-PME parameter lookup table */
132 if (ic.vdwtype == VanDerWaalsType::Pme)
134 initParamLookupTable(
135 &nbp->nbfp_comb, &nbp->nbfp_comb_texobj, nbatParams.nbfp_comb.data(), 2 * numTypes, deviceContext);
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)
145 auto* nb = new NbnxmGpu();
146 nb->deviceContext_ = &deviceStreamManager.context();
147 nb->atdat = new sycl_atomdata_t;
148 nb->nbparam = new NBParamGpu;
149 nb->plist[InteractionLocality::Local] = new Nbnxm::gpu_plist;
150 if (bLocalAndNonlocal)
152 nb->plist[InteractionLocality::NonLocal] = new Nbnxm::gpu_plist;
155 nb->bUseTwoStreams = bLocalAndNonlocal;
157 nb->timers = nullptr;
158 nb->timings = nullptr;
161 pmalloc(reinterpret_cast<void**>(&nb->nbst.e_lj), sizeof(*nb->nbst.e_lj));
162 pmalloc(reinterpret_cast<void**>(&nb->nbst.e_el), sizeof(*nb->nbst.e_el));
163 pmalloc(reinterpret_cast<void**>(&nb->nbst.fshift), SHIFTS * sizeof(*nb->nbst.fshift));
165 init_plist(nb->plist[InteractionLocality::Local]);
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)
176 init_plist(nb->plist[InteractionLocality::NonLocal]);
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);
187 const nbnxn_atomdata_t::Params& nbatParams = nbat->params();
188 const DeviceContext& deviceContext = *nb->deviceContext_;
190 initNbparam(nb->nbparam, *ic, listParams, nbatParams, deviceContext);
191 initAtomdataFirst(nb, nbatParams.numTypes, deviceContext);
196 void gpu_upload_shiftvec(NbnxmGpu* nb, const nbnxn_atomdata_t* nbatom)
198 sycl_atomdata_t* adat = nb->atdat;
199 const DeviceStream& localStream = *nb->deviceStreams[InteractionLocality::Local];
201 /* only if we have a dynamic box */
202 if (nbatom->bDynamicBox || !adat->shiftVecUploaded)
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()),
211 GpuApiCallBehavior::Async,
213 adat->shiftVecUploaded = true;
217 void gpu_init_atomdata(NbnxmGpu* nb, const nbnxn_atomdata_t* nbat)
219 GMX_ASSERT(!nb->bDoTime, "Timing on SYCL not supported yet");
220 sycl_atomdata_t* atdat = nb->atdat;
221 const DeviceContext& deviceContext = *nb->deviceContext_;
222 const DeviceStream& localStream = *nb->deviceStreams[InteractionLocality::Local];
224 int numAtoms = nbat->numAtoms();
225 bool reallocated = false;
226 if (numAtoms > atdat->numAlloc)
228 int numAlloc = over_alloc_small(numAtoms);
230 /* free up first if the arrays have already been initialized */
231 if (atdat->numAlloc != -1)
233 freeDeviceBuffer(&atdat->f);
234 freeDeviceBuffer(&atdat->xq);
235 freeDeviceBuffer(&atdat->atomTypes);
236 freeDeviceBuffer(&atdat->ljComb);
239 allocateDeviceBuffer(&atdat->f, numAlloc, deviceContext);
240 allocateDeviceBuffer(&atdat->xq, numAlloc, deviceContext);
241 if (useLjCombRule(nb->nbparam->vdwType))
243 allocateDeviceBuffer(&atdat->ljComb, numAlloc, deviceContext);
247 allocateDeviceBuffer(&atdat->atomTypes, numAlloc, deviceContext);
250 atdat->numAlloc = numAlloc;
254 atdat->natoms = numAtoms;
255 atdat->natoms_local = nbat->natoms_local;
257 /* need to clear GPU f output if realloc happened */
260 clearDeviceBufferAsync(&atdat->f, 0, atdat->numAlloc, localStream);
263 if (useLjCombRule(nb->nbparam->vdwType))
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()),
272 GpuApiCallBehavior::Async,
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(),
284 GpuApiCallBehavior::Async,
289 void gpu_free(NbnxmGpu* nb)
296 sycl_atomdata_t* atdat = nb->atdat;
297 NBParamGpu* nbparam = nb->nbparam;
299 if ((!nbparam->coulomb_tab)
300 && (nbparam->elecType == ElecType::EwaldTab || nbparam->elecType == ElecType::EwaldTabTwin))
302 destroyParamLookupTable(&nbparam->coulomb_tab, nbparam->coulomb_tab_texobj);
305 if (!useLjCombRule(nb->nbparam->vdwType))
307 destroyParamLookupTable(&nbparam->nbfp, nbparam->nbfp_texobj);
310 if (nbparam->vdwType == VdwType::EwaldGeom || nbparam->vdwType == VdwType::EwaldLB)
312 destroyParamLookupTable(&nbparam->nbfp_comb, nbparam->nbfp_comb_texobj);
316 auto* plist = nb->plist[InteractionLocality::Local];
318 if (nb->bUseTwoStreams)
320 auto* plist_nl = nb->plist[InteractionLocality::NonLocal];
325 pfree(nb->nbst.e_lj);
326 nb->nbst.e_lj = nullptr;
328 pfree(nb->nbst.e_el);
329 nb->nbst.e_el = nullptr;
331 pfree(nb->nbst.fshift);
332 nb->nbst.fshift = nullptr;
339 int gpu_min_ci_balanced(NbnxmGpu* nb)
341 // SYCL-TODO: Logic and magic values taken from OpenCL
342 static constexpr unsigned int balancedFactor = 50;
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;