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37 * \brief This file contains internal CUDA function implementations
38 * for performing the PME calculations on GPU.
40 * \author Aleksei Iupinov <a.yupinov@gmail.com>
50 #include "gromacs/gpu_utils/cudautils.cuh"
51 #include "gromacs/gpu_utils/devicebuffer.h"
52 #include "gromacs/gpu_utils/pmalloc_cuda.h"
53 #include "gromacs/utility/gmxassert.h"
54 #include "gromacs/utility/smalloc.h"
57 #include "pme-3dfft.cuh"
60 int pme_gpu_get_atom_data_alignment(const PmeGpu *pmeGpu)
62 const int order = pmeGpu->common->pme_order;
63 GMX_ASSERT(order > 0, "Invalid PME order");
64 return PME_ATOM_DATA_ALIGNMENT;
67 int pme_gpu_get_atoms_per_warp(const PmeGpu *pmeGpu)
69 const int order = pmeGpu->common->pme_order;
70 GMX_ASSERT(order > 0, "Invalid PME order");
71 return PME_SPREADGATHER_ATOMS_PER_WARP;
74 void pme_gpu_synchronize(const PmeGpu *pmeGpu)
76 cudaError_t stat = cudaStreamSynchronize(pmeGpu->archSpecific->pmeStream);
77 CU_RET_ERR(stat, "Failed to synchronize the PME GPU stream!");
80 void pme_gpu_alloc_energy_virial(const PmeGpu *pmeGpu)
82 const size_t energyAndVirialSize = c_virialAndEnergyCount * sizeof(float);
83 cudaError_t stat = cudaMalloc((void **)&pmeGpu->kernelParams->constants.d_virialAndEnergy, energyAndVirialSize);
84 CU_RET_ERR(stat, "cudaMalloc failed on PME energy and virial");
85 pmalloc((void **)&pmeGpu->staging.h_virialAndEnergy, energyAndVirialSize);
88 void pme_gpu_free_energy_virial(PmeGpu *pmeGpu)
90 cudaError_t stat = cudaFree(pmeGpu->kernelParams->constants.d_virialAndEnergy);
91 CU_RET_ERR(stat, "cudaFree failed on PME energy and virial");
92 pmeGpu->kernelParams->constants.d_virialAndEnergy = nullptr;
93 pfree(pmeGpu->staging.h_virialAndEnergy);
94 pmeGpu->staging.h_virialAndEnergy = nullptr;
97 void pme_gpu_clear_energy_virial(const PmeGpu *pmeGpu)
99 cudaError_t stat = cudaMemsetAsync(pmeGpu->kernelParams->constants.d_virialAndEnergy, 0,
100 c_virialAndEnergyCount * sizeof(float), pmeGpu->archSpecific->pmeStream);
101 CU_RET_ERR(stat, "PME energy/virial cudaMemsetAsync error");
104 void pme_gpu_realloc_and_copy_bspline_values(const PmeGpu *pmeGpu)
106 const int splineValuesOffset[DIM] = {
108 pmeGpu->kernelParams->grid.realGridSize[XX],
109 pmeGpu->kernelParams->grid.realGridSize[XX] + pmeGpu->kernelParams->grid.realGridSize[YY]
111 memcpy((void *)&pmeGpu->kernelParams->grid.splineValuesOffset, &splineValuesOffset, sizeof(splineValuesOffset));
113 const int newSplineValuesSize = pmeGpu->kernelParams->grid.realGridSize[XX] +
114 pmeGpu->kernelParams->grid.realGridSize[YY] +
115 pmeGpu->kernelParams->grid.realGridSize[ZZ];
116 const bool shouldRealloc = (newSplineValuesSize > pmeGpu->archSpecific->splineValuesSize);
117 cu_realloc_buffered((void **)&pmeGpu->kernelParams->grid.d_splineModuli, nullptr, sizeof(float),
118 &pmeGpu->archSpecific->splineValuesSize, &pmeGpu->archSpecific->splineValuesSizeAlloc, newSplineValuesSize, pmeGpu->archSpecific->pmeStream, true);
121 /* Reallocate the host buffer */
122 pfree(pmeGpu->staging.h_splineModuli);
123 pmalloc((void **)&pmeGpu->staging.h_splineModuli, newSplineValuesSize * sizeof(float));
125 for (int i = 0; i < DIM; i++)
127 memcpy(pmeGpu->staging.h_splineModuli + splineValuesOffset[i], pmeGpu->common->bsp_mod[i].data(), pmeGpu->common->bsp_mod[i].size() * sizeof(float));
129 /* TODO: pin original buffer instead! */
130 cu_copy_H2D(pmeGpu->kernelParams->grid.d_splineModuli, pmeGpu->staging.h_splineModuli,
131 newSplineValuesSize * sizeof(float), pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
134 void pme_gpu_free_bspline_values(const PmeGpu *pmeGpu)
136 pfree(pmeGpu->staging.h_splineModuli);
137 freeDeviceBuffer(&pmeGpu->kernelParams->grid.d_splineModuli);
140 void pme_gpu_realloc_forces(PmeGpu *pmeGpu)
142 const size_t newForcesSize = pmeGpu->nAtomsAlloc * DIM;
143 GMX_ASSERT(newForcesSize > 0, "Bad number of atoms in PME GPU");
144 cu_realloc_buffered((void **)&pmeGpu->kernelParams->atoms.d_forces, nullptr, sizeof(float),
145 &pmeGpu->archSpecific->forcesSize, &pmeGpu->archSpecific->forcesSizeAlloc, newForcesSize, pmeGpu->archSpecific->pmeStream, true);
146 pmeGpu->staging.h_forces.reserve(pmeGpu->nAtomsAlloc);
147 pmeGpu->staging.h_forces.resize(pmeGpu->kernelParams->atoms.nAtoms);
150 void pme_gpu_free_forces(const PmeGpu *pmeGpu)
152 freeDeviceBuffer(&pmeGpu->kernelParams->atoms.d_forces);
155 void pme_gpu_copy_input_forces(PmeGpu *pmeGpu)
157 const size_t forcesSize = DIM * pmeGpu->kernelParams->atoms.nAtoms * sizeof(float);
158 GMX_ASSERT(forcesSize > 0, "Bad number of atoms in PME GPU");
159 cu_copy_H2D(pmeGpu->kernelParams->atoms.d_forces, pmeGpu->staging.h_forces.data(), forcesSize, pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
162 void pme_gpu_copy_output_forces(PmeGpu *pmeGpu)
164 const size_t forcesSize = DIM * pmeGpu->kernelParams->atoms.nAtoms * sizeof(float);
165 GMX_ASSERT(forcesSize > 0, "Bad number of atoms in PME GPU");
166 cu_copy_D2H(pmeGpu->staging.h_forces.data(), pmeGpu->kernelParams->atoms.d_forces, forcesSize, pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
169 void pme_gpu_realloc_coordinates(const PmeGpu *pmeGpu)
171 const size_t newCoordinatesSize = pmeGpu->nAtomsAlloc * DIM;
172 GMX_ASSERT(newCoordinatesSize > 0, "Bad number of atoms in PME GPU");
173 cu_realloc_buffered((void **)&pmeGpu->kernelParams->atoms.d_coordinates, nullptr, sizeof(float),
174 &pmeGpu->archSpecific->coordinatesSize, &pmeGpu->archSpecific->coordinatesSizeAlloc, newCoordinatesSize, pmeGpu->archSpecific->pmeStream, true);
177 const size_t paddingIndex = DIM * pmeGpu->kernelParams->atoms.nAtoms;
178 const size_t paddingCount = DIM * pmeGpu->nAtomsAlloc - paddingIndex;
179 if (paddingCount > 0)
181 cudaError_t stat = cudaMemsetAsync(pmeGpu->kernelParams->atoms.d_coordinates + paddingIndex, 0, paddingCount * sizeof(float), pmeGpu->archSpecific->pmeStream);
182 CU_RET_ERR(stat, "PME failed to clear the padded coordinates");
187 void pme_gpu_copy_input_coordinates(const PmeGpu *pmeGpu, const rvec *h_coordinates)
189 GMX_ASSERT(h_coordinates, "Bad host-side coordinate buffer in PME GPU");
191 GMX_RELEASE_ASSERT(false, "Only single precision is supported");
192 GMX_UNUSED_VALUE(h_coordinates);
194 cu_copy_H2D(pmeGpu->kernelParams->atoms.d_coordinates, const_cast<rvec *>(h_coordinates),
195 pmeGpu->kernelParams->atoms.nAtoms * sizeof(rvec), pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
199 void pme_gpu_free_coordinates(const PmeGpu *pmeGpu)
201 freeDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coordinates);
204 void pme_gpu_realloc_and_copy_input_coefficients(const PmeGpu *pmeGpu, const float *h_coefficients)
206 GMX_ASSERT(h_coefficients, "Bad host-side charge buffer in PME GPU");
207 const size_t newCoefficientsSize = pmeGpu->nAtomsAlloc;
208 GMX_ASSERT(newCoefficientsSize > 0, "Bad number of atoms in PME GPU");
209 cu_realloc_buffered((void **)&pmeGpu->kernelParams->atoms.d_coefficients, nullptr, sizeof(float),
210 &pmeGpu->archSpecific->coefficientsSize, &pmeGpu->archSpecific->coefficientsSizeAlloc,
211 newCoefficientsSize, pmeGpu->archSpecific->pmeStream, true);
212 cu_copy_H2D(pmeGpu->kernelParams->atoms.d_coefficients, const_cast<float *>(h_coefficients),
213 pmeGpu->kernelParams->atoms.nAtoms * sizeof(float), pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
216 const size_t paddingIndex = pmeGpu->kernelParams->atoms.nAtoms;
217 const size_t paddingCount = pmeGpu->nAtomsAlloc - paddingIndex;
218 if (paddingCount > 0)
220 cudaError_t stat = cudaMemsetAsync(pmeGpu->kernelParams->atoms.d_coefficients + paddingIndex, 0, paddingCount * sizeof(float), pmeGpu->archSpecific->pmeStream);
221 CU_RET_ERR(stat, "PME failed to clear the padded charges");
226 void pme_gpu_free_coefficients(const PmeGpu *pmeGpu)
228 freeDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coefficients);
231 void pme_gpu_realloc_spline_data(const PmeGpu *pmeGpu)
233 const int order = pmeGpu->common->pme_order;
234 const int alignment = pme_gpu_get_atoms_per_warp(pmeGpu);
235 const size_t nAtomsPadded = ((pmeGpu->nAtomsAlloc + alignment - 1) / alignment) * alignment;
236 const int newSplineDataSize = DIM * order * nAtomsPadded;
237 GMX_ASSERT(newSplineDataSize > 0, "Bad number of atoms in PME GPU");
238 /* Two arrays of the same size */
239 const bool shouldRealloc = (newSplineDataSize > pmeGpu->archSpecific->splineDataSize);
240 int currentSizeTemp = pmeGpu->archSpecific->splineDataSize;
241 int currentSizeTempAlloc = pmeGpu->archSpecific->splineDataSizeAlloc;
242 cu_realloc_buffered((void **)&pmeGpu->kernelParams->atoms.d_theta, nullptr, sizeof(float),
243 ¤tSizeTemp, ¤tSizeTempAlloc, newSplineDataSize, pmeGpu->archSpecific->pmeStream, true);
244 cu_realloc_buffered((void **)&pmeGpu->kernelParams->atoms.d_dtheta, nullptr, sizeof(float),
245 &pmeGpu->archSpecific->splineDataSize, &pmeGpu->archSpecific->splineDataSizeAlloc, newSplineDataSize, pmeGpu->archSpecific->pmeStream, true);
246 // the host side reallocation
249 pfree(pmeGpu->staging.h_theta);
250 pmalloc((void **)&pmeGpu->staging.h_theta, newSplineDataSize * sizeof(float));
251 pfree(pmeGpu->staging.h_dtheta);
252 pmalloc((void **)&pmeGpu->staging.h_dtheta, newSplineDataSize * sizeof(float));
256 void pme_gpu_free_spline_data(const PmeGpu *pmeGpu)
258 /* Two arrays of the same size */
259 freeDeviceBuffer(&pmeGpu->kernelParams->atoms.d_theta);
260 freeDeviceBuffer(&pmeGpu->kernelParams->atoms.d_dtheta);
261 pfree(pmeGpu->staging.h_theta);
262 pfree(pmeGpu->staging.h_dtheta);
265 void pme_gpu_realloc_grid_indices(const PmeGpu *pmeGpu)
267 const size_t newIndicesSize = DIM * pmeGpu->nAtomsAlloc;
268 GMX_ASSERT(newIndicesSize > 0, "Bad number of atoms in PME GPU");
269 cu_realloc_buffered((void **)&pmeGpu->kernelParams->atoms.d_gridlineIndices, nullptr, sizeof(int),
270 &pmeGpu->archSpecific->gridlineIndicesSize, &pmeGpu->archSpecific->gridlineIndicesSizeAlloc, newIndicesSize, pmeGpu->archSpecific->pmeStream, true);
271 pfree(pmeGpu->staging.h_gridlineIndices);
272 pmalloc((void **)&pmeGpu->staging.h_gridlineIndices, newIndicesSize * sizeof(int));
275 void pme_gpu_free_grid_indices(const PmeGpu *pmeGpu)
277 freeDeviceBuffer(&pmeGpu->kernelParams->atoms.d_gridlineIndices);
278 pfree(pmeGpu->staging.h_gridlineIndices);
281 void pme_gpu_realloc_grids(PmeGpu *pmeGpu)
283 auto *kernelParamsPtr = pmeGpu->kernelParams.get();
284 const int newRealGridSize = kernelParamsPtr->grid.realGridSizePadded[XX] *
285 kernelParamsPtr->grid.realGridSizePadded[YY] *
286 kernelParamsPtr->grid.realGridSizePadded[ZZ];
287 const int newComplexGridSize = kernelParamsPtr->grid.complexGridSizePadded[XX] *
288 kernelParamsPtr->grid.complexGridSizePadded[YY] *
289 kernelParamsPtr->grid.complexGridSizePadded[ZZ] * 2;
290 // Multiplied by 2 because we count complex grid size for complex numbers, but all allocations/pointers are float
291 if (pmeGpu->archSpecific->performOutOfPlaceFFT)
293 /* 2 separate grids */
294 cu_realloc_buffered((void **)&kernelParamsPtr->grid.d_fourierGrid, nullptr, sizeof(float),
295 &pmeGpu->archSpecific->complexGridSize, &pmeGpu->archSpecific->complexGridSizeAlloc,
296 newComplexGridSize, pmeGpu->archSpecific->pmeStream, true);
297 cu_realloc_buffered((void **)&kernelParamsPtr->grid.d_realGrid, nullptr, sizeof(float),
298 &pmeGpu->archSpecific->realGridSize, &pmeGpu->archSpecific->realGridSizeAlloc,
299 newRealGridSize, pmeGpu->archSpecific->pmeStream, true);
303 /* A single buffer so that any grid will fit */
304 const int newGridsSize = std::max(newRealGridSize, newComplexGridSize);
305 cu_realloc_buffered((void **)&kernelParamsPtr->grid.d_realGrid, nullptr, sizeof(float),
306 &pmeGpu->archSpecific->realGridSize, &pmeGpu->archSpecific->realGridSizeAlloc,
307 newGridsSize, pmeGpu->archSpecific->pmeStream, true);
308 kernelParamsPtr->grid.d_fourierGrid = kernelParamsPtr->grid.d_realGrid;
309 pmeGpu->archSpecific->complexGridSize = pmeGpu->archSpecific->realGridSize;
310 // the size might get used later for copying the grid
314 void pme_gpu_free_grids(const PmeGpu *pmeGpu)
316 if (pmeGpu->archSpecific->performOutOfPlaceFFT)
318 freeDeviceBuffer(&pmeGpu->kernelParams->grid.d_fourierGrid);
320 freeDeviceBuffer(&pmeGpu->kernelParams->grid.d_realGrid);
323 void pme_gpu_clear_grids(const PmeGpu *pmeGpu)
325 cudaError_t stat = cudaMemsetAsync(pmeGpu->kernelParams->grid.d_realGrid, 0,
326 pmeGpu->archSpecific->realGridSize * sizeof(float), pmeGpu->archSpecific->pmeStream);
327 /* Should the complex grid be cleared in some weird case? */
328 CU_RET_ERR(stat, "cudaMemsetAsync on the PME grid error");
331 void pme_gpu_realloc_and_copy_fract_shifts(PmeGpu *pmeGpu)
333 pme_gpu_free_fract_shifts(pmeGpu);
335 auto *kernelParamsPtr = pmeGpu->kernelParams.get();
337 const int nx = kernelParamsPtr->grid.realGridSize[XX];
338 const int ny = kernelParamsPtr->grid.realGridSize[YY];
339 const int nz = kernelParamsPtr->grid.realGridSize[ZZ];
340 const int cellCount = c_pmeNeighborUnitcellCount;
341 const int gridDataOffset[DIM] = {0, cellCount * nx, cellCount * (nx + ny)};
343 memcpy(kernelParamsPtr->grid.tablesOffsets, &gridDataOffset, sizeof(gridDataOffset));
345 const int newFractShiftsSize = cellCount * (nx + ny + nz);
347 initParamLookupTable(kernelParamsPtr->grid.d_fractShiftsTable,
348 kernelParamsPtr->fractShiftsTableTexture,
349 pmeGpu->common->fsh.data(),
353 initParamLookupTable(kernelParamsPtr->grid.d_gridlineIndicesTable,
354 kernelParamsPtr->gridlineIndicesTableTexture,
355 pmeGpu->common->nn.data(),
360 void pme_gpu_free_fract_shifts(const PmeGpu *pmeGpu)
362 auto *kernelParamsPtr = pmeGpu->kernelParams.get();
363 destroyParamLookupTable(kernelParamsPtr->grid.d_fractShiftsTable,
364 kernelParamsPtr->fractShiftsTableTexture,
366 destroyParamLookupTable(kernelParamsPtr->grid.d_gridlineIndicesTable,
367 kernelParamsPtr->gridlineIndicesTableTexture,
371 bool pme_gpu_stream_query(const PmeGpu *pmeGpu)
373 return haveStreamTasksCompleted(pmeGpu->archSpecific->pmeStream);
376 void pme_gpu_copy_input_gather_grid(const PmeGpu *pmeGpu, float *h_grid)
378 const size_t gridSize = pmeGpu->archSpecific->realGridSize * sizeof(float);
379 cu_copy_H2D(pmeGpu->kernelParams->grid.d_realGrid, h_grid, gridSize, pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
382 void pme_gpu_copy_output_spread_grid(const PmeGpu *pmeGpu, float *h_grid)
384 const size_t gridSize = pmeGpu->archSpecific->realGridSize * sizeof(float);
385 cu_copy_D2H(h_grid, pmeGpu->kernelParams->grid.d_realGrid, gridSize, pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
386 cudaError_t stat = cudaEventRecord(pmeGpu->archSpecific->syncSpreadGridD2H, pmeGpu->archSpecific->pmeStream);
387 CU_RET_ERR(stat, "PME spread grid sync event record failure");
390 void pme_gpu_copy_output_spread_atom_data(const PmeGpu *pmeGpu)
392 const int alignment = pme_gpu_get_atoms_per_warp(pmeGpu);
393 const size_t nAtomsPadded = ((pmeGpu->nAtomsAlloc + alignment - 1) / alignment) * alignment;
394 const size_t splinesSize = DIM * nAtomsPadded * pmeGpu->common->pme_order * sizeof(float);
395 auto *kernelParamsPtr = pmeGpu->kernelParams.get();
396 cu_copy_D2H(pmeGpu->staging.h_dtheta, kernelParamsPtr->atoms.d_dtheta, splinesSize, pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
397 cu_copy_D2H(pmeGpu->staging.h_theta, kernelParamsPtr->atoms.d_theta, splinesSize, pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
398 cu_copy_D2H(pmeGpu->staging.h_gridlineIndices, kernelParamsPtr->atoms.d_gridlineIndices,
399 kernelParamsPtr->atoms.nAtoms * DIM * sizeof(int), pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
402 void pme_gpu_copy_input_gather_atom_data(const PmeGpu *pmeGpu)
404 const int alignment = pme_gpu_get_atoms_per_warp(pmeGpu);
405 const size_t nAtomsPadded = ((pmeGpu->nAtomsAlloc + alignment - 1) / alignment) * alignment;
406 const size_t splinesSize = DIM * nAtomsPadded * pmeGpu->common->pme_order * sizeof(float);
407 auto *kernelParamsPtr = pmeGpu->kernelParams.get();
410 const size_t gridlineIndicesSizePerAtom = DIM * sizeof(int);
411 const size_t splineDataSizePerAtom = pmeGpu->common->pme_order * DIM * sizeof(float);
412 // TODO: could clear only the padding and not the whole thing, but this is a test-exclusive code anyway
413 CU_RET_ERR(cudaMemsetAsync(kernelParamsPtr->atoms.d_gridlineIndices, 0, pmeGpu->nAtomsAlloc * gridlineIndicesSizePerAtom, pmeGpu->archSpecific->pmeStream),
414 "PME failed to clear the gridline indices");
415 CU_RET_ERR(cudaMemsetAsync(kernelParamsPtr->atoms.d_dtheta, 0, pmeGpu->nAtomsAlloc * splineDataSizePerAtom, pmeGpu->archSpecific->pmeStream),
416 "PME failed to clear the spline derivatives");
417 CU_RET_ERR(cudaMemsetAsync(kernelParamsPtr->atoms.d_theta, 0, pmeGpu->nAtomsAlloc * splineDataSizePerAtom, pmeGpu->archSpecific->pmeStream),
418 "PME failed to clear the spline values");
420 cu_copy_H2D(kernelParamsPtr->atoms.d_dtheta, pmeGpu->staging.h_dtheta, splinesSize, pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
421 cu_copy_H2D(kernelParamsPtr->atoms.d_theta, pmeGpu->staging.h_theta, splinesSize, pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
422 cu_copy_H2D(kernelParamsPtr->atoms.d_gridlineIndices, pmeGpu->staging.h_gridlineIndices,
423 kernelParamsPtr->atoms.nAtoms * DIM * sizeof(int), pmeGpu->settings.transferKind, pmeGpu->archSpecific->pmeStream);
426 void pme_gpu_sync_spread_grid(const PmeGpu *pmeGpu)
428 cudaError_t stat = cudaEventSynchronize(pmeGpu->archSpecific->syncSpreadGridD2H);
429 CU_RET_ERR(stat, "Error while waiting for the PME GPU spread grid to be copied to the host");
432 void pme_gpu_init_internal(PmeGpu *pmeGpu)
434 /* Allocate the target-specific structures */
435 pmeGpu->archSpecific.reset(new PmeGpuSpecific());
436 pmeGpu->kernelParams.reset(new PmeGpuKernelParams());
438 pmeGpu->archSpecific->performOutOfPlaceFFT = true;
439 /* This should give better performance, according to the cuFFT documentation.
440 * The performance seems to be the same though.
441 * TODO: PME could also try to pick up nice grid sizes (with factors of 2, 3, 5, 7).
444 /* WARNING: CUDA timings are incorrect with multiple streams.
445 * This is the main reason why they are disabled by default.
447 // TODO: Consider turning on by default when we can detect nr of streams.
448 pmeGpu->archSpecific->useTiming = (getenv("GMX_ENABLE_GPU_TIMING") != nullptr);
450 pmeGpu->maxGridWidthX = pmeGpu->deviceInfo->prop.maxGridSize[0];
452 /* Creating a PME CUDA stream */
454 int highest_priority, lowest_priority;
455 stat = cudaDeviceGetStreamPriorityRange(&lowest_priority, &highest_priority);
456 CU_RET_ERR(stat, "PME cudaDeviceGetStreamPriorityRange failed");
457 stat = cudaStreamCreateWithPriority(&pmeGpu->archSpecific->pmeStream,
458 cudaStreamDefault, //cudaStreamNonBlocking,
460 CU_RET_ERR(stat, "cudaStreamCreateWithPriority on the PME stream failed");
463 void pme_gpu_destroy_specific(const PmeGpu *pmeGpu)
465 /* Destroy the CUDA stream */
466 cudaError_t stat = cudaStreamDestroy(pmeGpu->archSpecific->pmeStream);
467 CU_RET_ERR(stat, "PME cudaStreamDestroy error");
470 void pme_gpu_init_sync_events(const PmeGpu *pmeGpu)
472 const auto eventFlags = cudaEventDisableTiming;
473 CU_RET_ERR(cudaEventCreateWithFlags(&pmeGpu->archSpecific->syncSpreadGridD2H, eventFlags), "cudaEventCreate on syncSpreadGridD2H failed");
476 void pme_gpu_destroy_sync_events(const PmeGpu *pmeGpu)
478 CU_RET_ERR(cudaEventDestroy(pmeGpu->archSpecific->syncSpreadGridD2H), "cudaEventDestroy failed on syncSpreadGridD2H");
481 void pme_gpu_reinit_3dfft(const PmeGpu *pmeGpu)
483 if (pme_gpu_performs_FFT(pmeGpu))
485 pmeGpu->archSpecific->fftSetup.resize(0);
486 for (int i = 0; i < pmeGpu->common->ngrids; i++)
488 pmeGpu->archSpecific->fftSetup.push_back(std::unique_ptr<GpuParallel3dFft>(new GpuParallel3dFft(pmeGpu)));
493 void pme_gpu_destroy_3dfft(const PmeGpu *pmeGpu)
495 pmeGpu->archSpecific->fftSetup.resize(0);
498 int getSplineParamFullIndex(int order, int splineIndex, int dimIndex, int warpIndex, int atomWarpIndex)
504 constexpr int fixedOrder = 4;
505 GMX_UNUSED_VALUE(fixedOrder);
506 const int indexBase = getSplineParamIndexBase<fixedOrder>(warpIndex, atomWarpIndex);
507 return getSplineParamIndex<fixedOrder>(indexBase, dimIndex, splineIndex);