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37 * Implements common routines for PME tests.
39 * \author Aleksei Iupinov <a.yupinov@gmail.com>
40 * \ingroup module_ewald
44 #include "pmetestcommon.h"
50 #include "gromacs/domdec/domdec.h"
51 #include "gromacs/ewald/pme_gather.h"
52 #include "gromacs/ewald/pme_gpu_internal.h"
53 #include "gromacs/ewald/pme_gpu_staging.h"
54 #include "gromacs/ewald/pme_grid.h"
55 #include "gromacs/ewald/pme_internal.h"
56 #include "gromacs/ewald/pme_redistribute.h"
57 #include "gromacs/ewald/pme_solve.h"
58 #include "gromacs/ewald/pme_spread.h"
59 #include "gromacs/fft/parallel_3dfft.h"
60 #include "gromacs/gpu_utils/gpu_utils.h"
61 #include "gromacs/math/invertmatrix.h"
62 #include "gromacs/mdtypes/commrec.h"
63 #include "gromacs/pbcutil/pbc.h"
64 #include "gromacs/topology/topology.h"
65 #include "gromacs/utility/exceptions.h"
66 #include "gromacs/utility/gmxassert.h"
67 #include "gromacs/utility/logger.h"
68 #include "gromacs/utility/stringutil.h"
70 #include "testutils/testasserts.h"
77 bool pmeSupportsInputForMode(const gmx_hw_info_t& hwinfo, const t_inputrec* inputRec, CodePath mode)
83 case CodePath::CPU: implemented = true; break;
86 implemented = (pme_gpu_supports_build(nullptr) && pme_gpu_supports_hardware(hwinfo, nullptr)
87 && pme_gpu_supports_input(*inputRec, mtop, nullptr));
90 default: GMX_THROW(InternalError("Test not implemented for this mode"));
95 uint64_t getSplineModuliDoublePrecisionUlps(int splineOrder)
97 /* Arbitrary ulp tolerance for sine/cosine implementation. It's
98 * hard to know what to pick without testing lots of
100 const uint64_t sineUlps = 10;
101 return 4 * (splineOrder - 2) + 2 * sineUlps * splineOrder;
104 //! PME initialization
105 PmeSafePointer pmeInitWrapper(const t_inputrec* inputRec,
107 const DeviceInformation* deviceInfo,
108 const PmeGpuProgram* pmeGpuProgram,
109 const Matrix3x3& box,
110 const real ewaldCoeff_q,
111 const real ewaldCoeff_lj)
113 const MDLogger dummyLogger;
114 const auto runMode = (mode == CodePath::CPU) ? PmeRunMode::CPU : PmeRunMode::Mixed;
115 t_commrec dummyCommrec = { 0 };
116 NumPmeDomains numPmeDomains = { 1, 1 };
117 gmx_pme_t* pmeDataRaw =
118 gmx_pme_init(&dummyCommrec, numPmeDomains, inputRec, false, false, true, ewaldCoeff_q,
119 ewaldCoeff_lj, 1, runMode, nullptr, deviceInfo, pmeGpuProgram, dummyLogger);
120 PmeSafePointer pme(pmeDataRaw); // taking ownership
122 // TODO get rid of this with proper matrix type
124 for (int i = 0; i < DIM; i++)
126 for (int j = 0; j < DIM; j++)
128 boxTemp[i][j] = box[i * DIM + j];
131 const char* boxError = check_box(PbcType::Unset, boxTemp);
132 GMX_RELEASE_ASSERT(boxError == nullptr, boxError);
136 case CodePath::CPU: invertBoxMatrix(boxTemp, pme->recipbox); break;
139 pme_gpu_set_testing(pme->gpu, true);
140 pme_gpu_update_input_box(pme->gpu, boxTemp);
143 default: GMX_THROW(InternalError("Test not implemented for this mode"));
149 //! Simple PME initialization based on input, no atom data
150 PmeSafePointer pmeInitEmpty(const t_inputrec* inputRec,
152 const DeviceInformation* deviceInfo,
153 const PmeGpuProgram* pmeGpuProgram,
154 const Matrix3x3& box,
158 return pmeInitWrapper(inputRec, mode, deviceInfo, pmeGpuProgram, box, ewaldCoeff_q, ewaldCoeff_lj);
159 // hiding the fact that PME actually needs to know the number of atoms in advance
162 //! Make a GPU state-propagator manager
163 std::unique_ptr<StatePropagatorDataGpu> makeStatePropagatorDataGpu(const gmx_pme_t& pme,
164 const DeviceContext& deviceContext)
166 // TODO: Pin the host buffer and use async memory copies
167 // TODO: Special constructor for PME-only rank / PME-tests is used here. There should be a mechanism to
168 // restrict one from using other constructor here.
169 return std::make_unique<StatePropagatorDataGpu>(pme_gpu_get_device_stream(&pme), deviceContext,
170 GpuApiCallBehavior::Sync,
171 pme_gpu_get_padding_size(&pme), nullptr);
174 //! PME initialization with atom data
175 void pmeInitAtoms(gmx_pme_t* pme,
176 StatePropagatorDataGpu* stateGpu,
178 const CoordinatesVector& coordinates,
179 const ChargesVector& charges)
181 const index atomCount = coordinates.size();
182 GMX_RELEASE_ASSERT(atomCount == charges.ssize(), "Mismatch in atom data");
183 PmeAtomComm* atc = nullptr;
188 atc = &(pme->atc[0]);
189 atc->x = coordinates;
190 atc->coefficient = charges;
191 gmx_pme_reinit_atoms(pme, atomCount, charges.data());
192 /* With decomposition there would be more boilerplate atc code here, e.g. do_redist_pos_coeffs */
196 // TODO: Avoid use of atc in the GPU code path
197 atc = &(pme->atc[0]);
198 // We need to set atc->n for passing the size in the tests
199 atc->setNumAtoms(atomCount);
200 gmx_pme_reinit_atoms(pme, atomCount, charges.data());
202 stateGpu->reinit(atomCount, atomCount);
203 stateGpu->copyCoordinatesToGpu(arrayRefFromArray(coordinates.data(), coordinates.size()),
204 gmx::AtomLocality::All);
205 pme_gpu_set_kernelparam_coordinates(pme->gpu, stateGpu->getCoordinates());
209 default: GMX_THROW(InternalError("Test not implemented for this mode"));
213 //! Getting local PME real grid pointer for test I/O
214 static real* pmeGetRealGridInternal(const gmx_pme_t* pme)
216 const size_t gridIndex = 0;
217 return pme->fftgrid[gridIndex];
220 //! Getting local PME real grid dimensions
221 static void pmeGetRealGridSizesInternal(const gmx_pme_t* pme,
223 IVec& gridSize, //NOLINT(google-runtime-references)
224 IVec& paddedGridSize) //NOLINT(google-runtime-references)
226 const size_t gridIndex = 0;
227 IVec gridOffsetUnused;
231 gmx_parallel_3dfft_real_limits(pme->pfft_setup[gridIndex], gridSize, gridOffsetUnused,
236 pme_gpu_get_real_grid_sizes(pme->gpu, &gridSize, &paddedGridSize);
239 default: GMX_THROW(InternalError("Test not implemented for this mode"));
243 //! Getting local PME complex grid pointer for test I/O
244 static t_complex* pmeGetComplexGridInternal(const gmx_pme_t* pme)
246 const size_t gridIndex = 0;
247 return pme->cfftgrid[gridIndex];
250 //! Getting local PME complex grid dimensions
251 static void pmeGetComplexGridSizesInternal(const gmx_pme_t* pme,
252 IVec& gridSize, //NOLINT(google-runtime-references)
253 IVec& paddedGridSize) //NOLINT(google-runtime-references)
255 const size_t gridIndex = 0;
256 IVec gridOffsetUnused, complexOrderUnused;
257 gmx_parallel_3dfft_complex_limits(pme->pfft_setup[gridIndex], complexOrderUnused, gridSize,
258 gridOffsetUnused, paddedGridSize); // TODO: what about YZX ordering?
261 //! Getting the PME grid memory buffer and its sizes - template definition
262 template<typename ValueType>
263 static void pmeGetGridAndSizesInternal(const gmx_pme_t* /*unused*/,
265 ValueType*& /*unused*/, //NOLINT(google-runtime-references)
266 IVec& /*unused*/, //NOLINT(google-runtime-references)
267 IVec& /*unused*/) //NOLINT(google-runtime-references)
269 GMX_THROW(InternalError("Deleted function call"));
270 // explicitly deleting general template does not compile in clang/icc, see https://llvm.org/bugs/show_bug.cgi?id=17537
273 //! Getting the PME real grid memory buffer and its sizes
275 void pmeGetGridAndSizesInternal<real>(const gmx_pme_t* pme, CodePath mode, real*& grid, IVec& gridSize, IVec& paddedGridSize)
277 grid = pmeGetRealGridInternal(pme);
278 pmeGetRealGridSizesInternal(pme, mode, gridSize, paddedGridSize);
281 //! Getting the PME complex grid memory buffer and its sizes
283 void pmeGetGridAndSizesInternal<t_complex>(const gmx_pme_t* pme,
287 IVec& paddedGridSize)
289 grid = pmeGetComplexGridInternal(pme);
290 pmeGetComplexGridSizesInternal(pme, gridSize, paddedGridSize);
293 //! PME spline calculation and charge spreading
294 void pmePerformSplineAndSpread(gmx_pme_t* pme,
295 CodePath mode, // TODO const qualifiers elsewhere
299 GMX_RELEASE_ASSERT(pme != nullptr, "PME data is not initialized");
300 PmeAtomComm* atc = &(pme->atc[0]);
301 const size_t gridIndex = 0;
302 const bool computeSplinesForZeroCharges = true;
303 real* fftgrid = spreadCharges ? pme->fftgrid[gridIndex] : nullptr;
304 real* pmegrid = pme->pmegrid[gridIndex].grid.grid;
309 spread_on_grid(pme, atc, &pme->pmegrid[gridIndex], computeSplines, spreadCharges,
310 fftgrid, computeSplinesForZeroCharges, gridIndex);
311 if (spreadCharges && !pme->bUseThreads)
313 wrap_periodic_pmegrid(pme, pmegrid);
314 copy_pmegrid_to_fftgrid(pme, pmegrid, fftgrid, gridIndex);
320 // no synchronization needed as x is transferred in the PME stream
321 GpuEventSynchronizer* xReadyOnDevice = nullptr;
322 pme_gpu_spread(pme->gpu, xReadyOnDevice, gridIndex, fftgrid, computeSplines, spreadCharges);
326 default: GMX_THROW(InternalError("Test not implemented for this mode"));
330 //! Getting the internal spline data buffer pointer
331 static real* pmeGetSplineDataInternal(const gmx_pme_t* pme, PmeSplineDataType type, int dimIndex)
333 GMX_ASSERT((0 <= dimIndex) && (dimIndex < DIM), "Invalid dimension index");
334 const PmeAtomComm* atc = &(pme->atc[0]);
335 const size_t threadIndex = 0;
336 real* splineBuffer = nullptr;
339 case PmeSplineDataType::Values:
340 splineBuffer = atc->spline[threadIndex].theta.coefficients[dimIndex];
343 case PmeSplineDataType::Derivatives:
344 splineBuffer = atc->spline[threadIndex].dtheta.coefficients[dimIndex];
347 default: GMX_THROW(InternalError("Unknown spline data type"));
353 void pmePerformSolve(const gmx_pme_t* pme,
355 PmeSolveAlgorithm method,
357 GridOrdering gridOrdering,
358 bool computeEnergyAndVirial)
360 t_complex* h_grid = pmeGetComplexGridInternal(pme);
361 const bool useLorentzBerthelot = false;
362 const size_t threadIndex = 0;
366 if (gridOrdering != GridOrdering::YZX)
368 GMX_THROW(InternalError("Test not implemented for this mode"));
372 case PmeSolveAlgorithm::Coulomb:
373 solve_pme_yzx(pme, h_grid, cellVolume, computeEnergyAndVirial, pme->nthread, threadIndex);
376 case PmeSolveAlgorithm::LennardJones:
377 solve_pme_lj_yzx(pme, &h_grid, useLorentzBerthelot, cellVolume,
378 computeEnergyAndVirial, pme->nthread, threadIndex);
381 default: GMX_THROW(InternalError("Test not implemented for this mode"));
388 case PmeSolveAlgorithm::Coulomb:
389 pme_gpu_solve(pme->gpu, h_grid, gridOrdering, computeEnergyAndVirial);
392 default: GMX_THROW(InternalError("Test not implemented for this mode"));
396 default: GMX_THROW(InternalError("Test not implemented for this mode"));
400 //! PME force gathering
401 void pmePerformGather(gmx_pme_t* pme, CodePath mode, ForcesVector& forces)
403 PmeAtomComm* atc = &(pme->atc[0]);
404 const index atomCount = atc->numAtoms();
405 GMX_RELEASE_ASSERT(forces.ssize() == atomCount, "Invalid force buffer size");
406 const real scale = 1.0;
407 const size_t threadIndex = 0;
408 const size_t gridIndex = 0;
409 real* pmegrid = pme->pmegrid[gridIndex].grid.grid;
410 real* fftgrid = pme->fftgrid[gridIndex];
416 if (atc->nthread == 1)
418 // something which is normally done in serial spline computation (make_thread_local_ind())
419 atc->spline[threadIndex].n = atomCount;
421 copy_fftgrid_to_pmegrid(pme, fftgrid, pmegrid, gridIndex, pme->nthread, threadIndex);
422 unwrap_periodic_pmegrid(pme, pmegrid);
423 gather_f_bsplines(pme, pmegrid, true, atc, &atc->spline[threadIndex], scale);
428 // Variable initialization needs a non-switch scope
429 const bool computeEnergyAndVirial = false;
430 PmeOutput output = pme_gpu_getOutput(*pme, computeEnergyAndVirial);
431 GMX_ASSERT(forces.size() == output.forces_.size(),
432 "Size of force buffers did not match");
433 pme_gpu_gather(pme->gpu, reinterpret_cast<float*>(fftgrid));
434 std::copy(std::begin(output.forces_), std::end(output.forces_), std::begin(forces));
438 default: GMX_THROW(InternalError("Test not implemented for this mode"));
442 //! PME test finalization before fetching the outputs
443 void pmeFinalizeTest(const gmx_pme_t* pme, CodePath mode)
447 case CodePath::CPU: break;
449 case CodePath::GPU: pme_gpu_synchronize(pme->gpu); break;
451 default: GMX_THROW(InternalError("Test not implemented for this mode"));
455 //! Setting atom spline values/derivatives to be used in spread/gather
456 void pmeSetSplineData(const gmx_pme_t* pme,
458 const SplineParamsDimVector& splineValues,
459 PmeSplineDataType type,
462 const PmeAtomComm* atc = &(pme->atc[0]);
463 const index atomCount = atc->numAtoms();
464 const index pmeOrder = pme->pme_order;
465 const index dimSize = pmeOrder * atomCount;
466 GMX_RELEASE_ASSERT(dimSize == splineValues.ssize(), "Mismatch in spline data");
467 real* splineBuffer = pmeGetSplineDataInternal(pme, type, dimIndex);
472 std::copy(splineValues.begin(), splineValues.end(), splineBuffer);
476 std::copy(splineValues.begin(), splineValues.end(), splineBuffer);
477 pme_gpu_transform_spline_atom_data(pme->gpu, atc, type, dimIndex, PmeLayoutTransform::HostToGpu);
480 default: GMX_THROW(InternalError("Test not implemented for this mode"));
484 //! Setting gridline indices to be used in spread/gather
485 void pmeSetGridLineIndices(gmx_pme_t* pme, CodePath mode, const GridLineIndicesVector& gridLineIndices)
487 PmeAtomComm* atc = &(pme->atc[0]);
488 const index atomCount = atc->numAtoms();
489 GMX_RELEASE_ASSERT(atomCount == gridLineIndices.ssize(), "Mismatch in gridline indices size");
491 IVec paddedGridSizeUnused, gridSize(0, 0, 0);
492 pmeGetRealGridSizesInternal(pme, mode, gridSize, paddedGridSizeUnused);
494 for (const auto& index : gridLineIndices)
496 for (int i = 0; i < DIM; i++)
498 GMX_RELEASE_ASSERT((0 <= index[i]) && (index[i] < gridSize[i]),
499 "Invalid gridline index");
506 memcpy(pme_gpu_staging(pme->gpu).h_gridlineIndices, gridLineIndices.data(),
507 atomCount * sizeof(gridLineIndices[0]));
511 atc->idx.resize(gridLineIndices.size());
512 std::copy(gridLineIndices.begin(), gridLineIndices.end(), atc->idx.begin());
514 default: GMX_THROW(InternalError("Test not implemented for this mode"));
518 //! Getting plain index into the complex 3d grid
519 inline size_t pmeGetGridPlainIndexInternal(const IVec& index, const IVec& paddedGridSize, GridOrdering gridOrdering)
522 switch (gridOrdering)
524 case GridOrdering::YZX:
525 result = (index[YY] * paddedGridSize[ZZ] + index[ZZ]) * paddedGridSize[XX] + index[XX];
528 case GridOrdering::XYZ:
529 result = (index[XX] * paddedGridSize[YY] + index[YY]) * paddedGridSize[ZZ] + index[ZZ];
532 default: GMX_THROW(InternalError("Test not implemented for this mode"));
537 //! Setting real or complex grid
538 template<typename ValueType>
539 static void pmeSetGridInternal(const gmx_pme_t* pme,
541 GridOrdering gridOrdering,
542 const SparseGridValuesInput<ValueType>& gridValues)
544 IVec gridSize(0, 0, 0), paddedGridSize(0, 0, 0);
546 pmeGetGridAndSizesInternal<ValueType>(pme, mode, grid, gridSize, paddedGridSize);
550 case CodePath::GPU: // intentional absence of break, the grid will be copied from the host buffer in testing mode
553 paddedGridSize[XX] * paddedGridSize[YY] * paddedGridSize[ZZ] * sizeof(ValueType));
554 for (const auto& gridValue : gridValues)
556 for (int i = 0; i < DIM; i++)
558 GMX_RELEASE_ASSERT((0 <= gridValue.first[i]) && (gridValue.first[i] < gridSize[i]),
559 "Invalid grid value index");
561 const size_t gridValueIndex =
562 pmeGetGridPlainIndexInternal(gridValue.first, paddedGridSize, gridOrdering);
563 grid[gridValueIndex] = gridValue.second;
567 default: GMX_THROW(InternalError("Test not implemented for this mode"));
571 //! Setting real grid to be used in gather
572 void pmeSetRealGrid(const gmx_pme_t* pme, CodePath mode, const SparseRealGridValuesInput& gridValues)
574 pmeSetGridInternal<real>(pme, mode, GridOrdering::XYZ, gridValues);
577 //! Setting complex grid to be used in solve
578 void pmeSetComplexGrid(const gmx_pme_t* pme,
580 GridOrdering gridOrdering,
581 const SparseComplexGridValuesInput& gridValues)
583 pmeSetGridInternal<t_complex>(pme, mode, gridOrdering, gridValues);
586 //! Getting the single dimension's spline values or derivatives
587 SplineParamsDimVector pmeGetSplineData(const gmx_pme_t* pme, CodePath mode, PmeSplineDataType type, int dimIndex)
589 GMX_RELEASE_ASSERT(pme != nullptr, "PME data is not initialized");
590 const PmeAtomComm* atc = &(pme->atc[0]);
591 const size_t atomCount = atc->numAtoms();
592 const size_t pmeOrder = pme->pme_order;
593 const size_t dimSize = pmeOrder * atomCount;
595 real* sourceBuffer = pmeGetSplineDataInternal(pme, type, dimIndex);
596 SplineParamsDimVector result;
600 pme_gpu_transform_spline_atom_data(pme->gpu, atc, type, dimIndex, PmeLayoutTransform::GpuToHost);
601 result = arrayRefFromArray(sourceBuffer, dimSize);
604 case CodePath::CPU: result = arrayRefFromArray(sourceBuffer, dimSize); break;
606 default: GMX_THROW(InternalError("Test not implemented for this mode"));
611 //! Getting the gridline indices
612 GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t* pme, CodePath mode)
614 GMX_RELEASE_ASSERT(pme != nullptr, "PME data is not initialized");
615 const PmeAtomComm* atc = &(pme->atc[0]);
616 const size_t atomCount = atc->numAtoms();
618 GridLineIndicesVector gridLineIndices;
622 gridLineIndices = arrayRefFromArray(
623 reinterpret_cast<IVec*>(pme_gpu_staging(pme->gpu).h_gridlineIndices), atomCount);
626 case CodePath::CPU: gridLineIndices = atc->idx; break;
628 default: GMX_THROW(InternalError("Test not implemented for this mode"));
630 return gridLineIndices;
633 //! Getting real or complex grid - only non zero values
634 template<typename ValueType>
635 static SparseGridValuesOutput<ValueType> pmeGetGridInternal(const gmx_pme_t* pme,
637 GridOrdering gridOrdering)
639 IVec gridSize(0, 0, 0), paddedGridSize(0, 0, 0);
641 pmeGetGridAndSizesInternal<ValueType>(pme, mode, grid, gridSize, paddedGridSize);
642 SparseGridValuesOutput<ValueType> gridValues;
645 case CodePath::GPU: // intentional absence of break
648 for (int ix = 0; ix < gridSize[XX]; ix++)
650 for (int iy = 0; iy < gridSize[YY]; iy++)
652 for (int iz = 0; iz < gridSize[ZZ]; iz++)
654 IVec temp(ix, iy, iz);
655 const size_t gridValueIndex =
656 pmeGetGridPlainIndexInternal(temp, paddedGridSize, gridOrdering);
657 const ValueType value = grid[gridValueIndex];
658 if (value != ValueType{})
660 auto key = formatString("Cell %d %d %d", ix, iy, iz);
661 gridValues[key] = value;
668 default: GMX_THROW(InternalError("Test not implemented for this mode"));
673 //! Getting the real grid (spreading output of pmePerformSplineAndSpread())
674 SparseRealGridValuesOutput pmeGetRealGrid(const gmx_pme_t* pme, CodePath mode)
676 return pmeGetGridInternal<real>(pme, mode, GridOrdering::XYZ);
679 //! Getting the complex grid output of pmePerformSolve()
680 SparseComplexGridValuesOutput pmeGetComplexGrid(const gmx_pme_t* pme, CodePath mode, GridOrdering gridOrdering)
682 return pmeGetGridInternal<t_complex>(pme, mode, gridOrdering);
685 //! Getting the reciprocal energy and virial
686 PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t* pme, CodePath mode, PmeSolveAlgorithm method)
694 case PmeSolveAlgorithm::Coulomb:
695 get_pme_ener_vir_q(pme->solve_work, pme->nthread, &output);
698 case PmeSolveAlgorithm::LennardJones:
699 get_pme_ener_vir_lj(pme->solve_work, pme->nthread, &output);
702 default: GMX_THROW(InternalError("Test not implemented for this mode"));
708 case PmeSolveAlgorithm::Coulomb: pme_gpu_getEnergyAndVirial(*pme, &output); break;
710 default: GMX_THROW(InternalError("Test not implemented for this mode"));
714 default: GMX_THROW(InternalError("Test not implemented for this mode"));