/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2016,2017,2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019,2020 by the GROMACS development team.
+ * Copyright (c) 2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include <string>
#include "gromacs/ewald/ewald_utils.h"
+#include "gromacs/fft/gpu_3dfft.h"
+#include "gromacs/gpu_utils/device_context.h"
+#include "gromacs/gpu_utils/device_stream.h"
#include "gromacs/gpu_utils/gpu_utils.h"
+#include "gromacs/gpu_utils/pmalloc.h"
+#if GMX_GPU_SYCL
+# include "gromacs/gpu_utils/syclutils.h"
+#endif
+#include "gromacs/hardware/device_information.h"
#include "gromacs/math/invertmatrix.h"
#include "gromacs/math/units.h"
#include "gromacs/timing/gpu_timing.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/stringutil.h"
+#include "gromacs/ewald/pme.h"
+#include "gromacs/ewald/pme_coordinate_receiver_gpu.h"
-#if GMX_GPU == GMX_GPU_CUDA
-# include "gromacs/gpu_utils/pmalloc_cuda.h"
-
+#if GMX_GPU_CUDA
# include "pme.cuh"
-#elif GMX_GPU == GMX_GPU_OPENCL
-# include "gromacs/gpu_utils/gmxopencl.h"
#endif
-#include "gromacs/ewald/pme.h"
-
-#include "pme_gpu_3dfft.h"
+#include "pme_gpu_calculate_splines.h"
#include "pme_gpu_constants.h"
#include "pme_gpu_program_impl.h"
#include "pme_gpu_timings.h"
#include "pme_gpu_types.h"
#include "pme_gpu_types_host.h"
#include "pme_gpu_types_host_impl.h"
-#include "pme_gpu_utils.h"
#include "pme_grid.h"
#include "pme_internal.h"
#include "pme_solve.h"
-
/*! \brief
- * CUDA only.
- * Controls if we should use order (i.e. 4) threads per atom for the GPU
- * or order*order (i.e. 16) threads per atom.
+ * CUDA only
+ * Atom limit above which it is advantageous to turn on the
+ * recalculating of the splines in the gather and using less threads per atom in the spline and spread
*/
-constexpr bool c_useOrderThreadsPerAtom = false;
-/*! \brief
- * CUDA only.
- * Controls if we should recalculate the splines in the gather or
- * save the values in the spread and reload in the gather.
- */
-constexpr bool c_recalculateSplines = false;
+constexpr int c_pmeGpuPerformanceAtomLimit = 23000;
/*! \internal \brief
* Wrapper for getting a pointer to the plain C++ part of the GPU kernel parameters structure.
return kernelParamsPtr;
}
-int pme_gpu_get_atom_data_alignment(const PmeGpu* /*unused*/)
-{
- // TODO: this can be simplified, as c_pmeAtomDataAlignment is now constant
- if (c_usePadding)
- {
- return c_pmeAtomDataAlignment;
- }
- else
- {
- return 0;
- }
-}
+/*! \brief
+ * Atom data block size (in terms of number of atoms).
+ * This is the least common multiple of number of atoms processed by
+ * a single block/workgroup of the spread and gather kernels.
+ * The GPU atom data buffers must be padded, which means that
+ * the numbers of atoms used for determining the size of the memory
+ * allocation must be divisible by this.
+ */
+constexpr int c_pmeAtomDataBlockSize = 64;
-int pme_gpu_get_atoms_per_warp(const PmeGpu* pmeGpu)
+int pme_gpu_get_atom_data_block_size()
{
- if (c_useOrderThreadsPerAtom)
- {
- return pmeGpu->programHandle_->impl_->warpSize / c_pmeSpreadGatherThreadsPerAtom4ThPerAtom;
- }
- else
- {
- return pmeGpu->programHandle_->impl_->warpSize / c_pmeSpreadGatherThreadsPerAtom;
- }
+ return c_pmeAtomDataBlockSize;
}
void pme_gpu_synchronize(const PmeGpu* pmeGpu)
{
- gpuStreamSynchronize(pmeGpu->archSpecific->pmeStream);
+ pmeGpu->archSpecific->pmeStream_.synchronize();
}
void pme_gpu_alloc_energy_virial(PmeGpu* pmeGpu)
{
const size_t energyAndVirialSize = c_virialAndEnergyCount * sizeof(float);
- allocateDeviceBuffer(&pmeGpu->kernelParams->constants.d_virialAndEnergy, c_virialAndEnergyCount,
- pmeGpu->archSpecific->context);
- pmalloc(reinterpret_cast<void**>(&pmeGpu->staging.h_virialAndEnergy), energyAndVirialSize);
+
+ GMX_ASSERT(
+ pmeGpu->common->ngrids == 1 || pmeGpu->common->ngrids == 2,
+ "Only one (normal Coulomb PME) or two (FEP coulomb PME) PME grids can be used on GPU");
+
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ allocateDeviceBuffer(&pmeGpu->kernelParams->constants.d_virialAndEnergy[gridIndex],
+ c_virialAndEnergyCount,
+ pmeGpu->archSpecific->deviceContext_);
+ pmalloc(reinterpret_cast<void**>(&pmeGpu->staging.h_virialAndEnergy[gridIndex]), energyAndVirialSize);
+ }
}
void pme_gpu_free_energy_virial(PmeGpu* pmeGpu)
{
- freeDeviceBuffer(&pmeGpu->kernelParams->constants.d_virialAndEnergy);
- pfree(pmeGpu->staging.h_virialAndEnergy);
- pmeGpu->staging.h_virialAndEnergy = nullptr;
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ freeDeviceBuffer(&pmeGpu->kernelParams->constants.d_virialAndEnergy[gridIndex]);
+ pfree(pmeGpu->staging.h_virialAndEnergy[gridIndex]);
+ pmeGpu->staging.h_virialAndEnergy[gridIndex] = nullptr;
+ }
}
void pme_gpu_clear_energy_virial(const PmeGpu* pmeGpu)
{
- clearDeviceBufferAsync(&pmeGpu->kernelParams->constants.d_virialAndEnergy, 0,
- c_virialAndEnergyCount, pmeGpu->archSpecific->pmeStream);
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ clearDeviceBufferAsync(&pmeGpu->kernelParams->constants.d_virialAndEnergy[gridIndex],
+ 0,
+ c_virialAndEnergyCount,
+ pmeGpu->archSpecific->pmeStream_);
+ }
}
-void pme_gpu_realloc_and_copy_bspline_values(PmeGpu* pmeGpu)
+void pme_gpu_realloc_and_copy_bspline_values(PmeGpu* pmeGpu, const int gridIndex)
{
- const int splineValuesOffset[DIM] = { 0, pmeGpu->kernelParams->grid.realGridSize[XX],
+ GMX_ASSERT(
+ pmeGpu->common->ngrids == 1 || pmeGpu->common->ngrids == 2,
+ "Only one (normal Coulomb PME) or two (FEP coulomb PME) PME grids can be used on GPU");
+ GMX_ASSERT(gridIndex < pmeGpu->common->ngrids,
+ "Invalid combination of gridIndex and number of grids");
+
+ const int splineValuesOffset[DIM] = { 0,
+ pmeGpu->kernelParams->grid.realGridSize[XX],
pmeGpu->kernelParams->grid.realGridSize[XX]
+ pmeGpu->kernelParams->grid.realGridSize[YY] };
memcpy(&pmeGpu->kernelParams->grid.splineValuesOffset, &splineValuesOffset, sizeof(splineValuesOffset));
const int newSplineValuesSize = pmeGpu->kernelParams->grid.realGridSize[XX]
+ pmeGpu->kernelParams->grid.realGridSize[YY]
+ pmeGpu->kernelParams->grid.realGridSize[ZZ];
- const bool shouldRealloc = (newSplineValuesSize > pmeGpu->archSpecific->splineValuesSize);
- reallocateDeviceBuffer(&pmeGpu->kernelParams->grid.d_splineModuli, newSplineValuesSize,
- &pmeGpu->archSpecific->splineValuesSize,
- &pmeGpu->archSpecific->splineValuesSizeAlloc, pmeGpu->archSpecific->context);
+ const bool shouldRealloc = (newSplineValuesSize > pmeGpu->archSpecific->splineValuesSize[gridIndex]);
+ reallocateDeviceBuffer(&pmeGpu->kernelParams->grid.d_splineModuli[gridIndex],
+ newSplineValuesSize,
+ &pmeGpu->archSpecific->splineValuesSize[gridIndex],
+ &pmeGpu->archSpecific->splineValuesCapacity[gridIndex],
+ pmeGpu->archSpecific->deviceContext_);
if (shouldRealloc)
{
/* Reallocate the host buffer */
- pfree(pmeGpu->staging.h_splineModuli);
- pmalloc(reinterpret_cast<void**>(&pmeGpu->staging.h_splineModuli),
+ pfree(pmeGpu->staging.h_splineModuli[gridIndex]);
+ pmalloc(reinterpret_cast<void**>(&pmeGpu->staging.h_splineModuli[gridIndex]),
newSplineValuesSize * sizeof(float));
}
for (int i = 0; i < DIM; i++)
{
- memcpy(pmeGpu->staging.h_splineModuli + splineValuesOffset[i],
- pmeGpu->common->bsp_mod[i].data(), pmeGpu->common->bsp_mod[i].size() * sizeof(float));
+ memcpy(pmeGpu->staging.h_splineModuli[gridIndex] + splineValuesOffset[i],
+ pmeGpu->common->bsp_mod[i].data(),
+ pmeGpu->common->bsp_mod[i].size() * sizeof(float));
}
/* TODO: pin original buffer instead! */
- copyToDeviceBuffer(&pmeGpu->kernelParams->grid.d_splineModuli, pmeGpu->staging.h_splineModuli,
- 0, newSplineValuesSize, pmeGpu->archSpecific->pmeStream,
- pmeGpu->settings.transferKind, nullptr);
+ copyToDeviceBuffer(&pmeGpu->kernelParams->grid.d_splineModuli[gridIndex],
+ pmeGpu->staging.h_splineModuli[gridIndex],
+ 0,
+ newSplineValuesSize,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
}
void pme_gpu_free_bspline_values(const PmeGpu* pmeGpu)
{
- pfree(pmeGpu->staging.h_splineModuli);
- freeDeviceBuffer(&pmeGpu->kernelParams->grid.d_splineModuli);
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ pfree(pmeGpu->staging.h_splineModuli[gridIndex]);
+ freeDeviceBuffer(&pmeGpu->kernelParams->grid.d_splineModuli[gridIndex]);
+ }
}
void pme_gpu_realloc_forces(PmeGpu* pmeGpu)
{
- const size_t newForcesSize = pmeGpu->nAtomsAlloc * DIM;
+ const size_t newForcesSize = pmeGpu->nAtomsAlloc;
GMX_ASSERT(newForcesSize > 0, "Bad number of atoms in PME GPU");
- reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_forces, newForcesSize,
+ reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_forces,
+ newForcesSize,
&pmeGpu->archSpecific->forcesSize,
- &pmeGpu->archSpecific->forcesSizeAlloc, pmeGpu->archSpecific->context);
+ &pmeGpu->archSpecific->forcesSizeAlloc,
+ pmeGpu->archSpecific->deviceContext_);
pmeGpu->staging.h_forces.reserveWithPadding(pmeGpu->nAtomsAlloc);
pmeGpu->staging.h_forces.resizeWithPadding(pmeGpu->kernelParams->atoms.nAtoms);
}
void pme_gpu_copy_input_forces(PmeGpu* pmeGpu)
{
GMX_ASSERT(pmeGpu->kernelParams->atoms.nAtoms > 0, "Bad number of atoms in PME GPU");
- float* h_forcesFloat = reinterpret_cast<float*>(pmeGpu->staging.h_forces.data());
- copyToDeviceBuffer(&pmeGpu->kernelParams->atoms.d_forces, h_forcesFloat, 0,
- DIM * pmeGpu->kernelParams->atoms.nAtoms, pmeGpu->archSpecific->pmeStream,
- pmeGpu->settings.transferKind, nullptr);
+ copyToDeviceBuffer(&pmeGpu->kernelParams->atoms.d_forces,
+ pmeGpu->staging.h_forces.data(),
+ 0,
+ pmeGpu->kernelParams->atoms.nAtoms,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
}
void pme_gpu_copy_output_forces(PmeGpu* pmeGpu)
{
GMX_ASSERT(pmeGpu->kernelParams->atoms.nAtoms > 0, "Bad number of atoms in PME GPU");
- float* h_forcesFloat = reinterpret_cast<float*>(pmeGpu->staging.h_forces.data());
- copyFromDeviceBuffer(h_forcesFloat, &pmeGpu->kernelParams->atoms.d_forces, 0,
- DIM * pmeGpu->kernelParams->atoms.nAtoms, pmeGpu->archSpecific->pmeStream,
- pmeGpu->settings.transferKind, nullptr);
-}
-
-void pme_gpu_realloc_coordinates(const PmeGpu* pmeGpu)
-{
- const size_t newCoordinatesSize = pmeGpu->nAtomsAlloc * DIM;
- GMX_ASSERT(newCoordinatesSize > 0, "Bad number of atoms in PME GPU");
- reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coordinates, newCoordinatesSize,
- &pmeGpu->archSpecific->coordinatesSize,
- &pmeGpu->archSpecific->coordinatesSizeAlloc, pmeGpu->archSpecific->context);
- if (c_usePadding)
- {
- const size_t paddingIndex = DIM * pmeGpu->kernelParams->atoms.nAtoms;
- const size_t paddingCount = DIM * pmeGpu->nAtomsAlloc - paddingIndex;
- if (paddingCount > 0)
- {
- clearDeviceBufferAsync(&pmeGpu->kernelParams->atoms.d_coordinates, paddingIndex,
- paddingCount, pmeGpu->archSpecific->pmeStream);
- }
- }
+ copyFromDeviceBuffer(pmeGpu->staging.h_forces.data(),
+ &pmeGpu->kernelParams->atoms.d_forces,
+ 0,
+ pmeGpu->kernelParams->atoms.nAtoms,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
}
-void pme_gpu_free_coordinates(const PmeGpu* pmeGpu)
-{
- freeDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coordinates);
-}
-
-void pme_gpu_realloc_and_copy_input_coefficients(const PmeGpu* pmeGpu, const float* h_coefficients)
+void pme_gpu_realloc_and_copy_input_coefficients(const PmeGpu* pmeGpu,
+ const float* h_coefficients,
+ const int gridIndex)
{
GMX_ASSERT(h_coefficients, "Bad host-side charge buffer in PME GPU");
const size_t newCoefficientsSize = pmeGpu->nAtomsAlloc;
GMX_ASSERT(newCoefficientsSize > 0, "Bad number of atoms in PME GPU");
- reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coefficients, newCoefficientsSize,
- &pmeGpu->archSpecific->coefficientsSize,
- &pmeGpu->archSpecific->coefficientsSizeAlloc, pmeGpu->archSpecific->context);
- copyToDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coefficients,
- const_cast<float*>(h_coefficients), 0, pmeGpu->kernelParams->atoms.nAtoms,
- pmeGpu->archSpecific->pmeStream, pmeGpu->settings.transferKind, nullptr);
- if (c_usePadding)
- {
- const size_t paddingIndex = pmeGpu->kernelParams->atoms.nAtoms;
- const size_t paddingCount = pmeGpu->nAtomsAlloc - paddingIndex;
- if (paddingCount > 0)
- {
- clearDeviceBufferAsync(&pmeGpu->kernelParams->atoms.d_coefficients, paddingIndex,
- paddingCount, pmeGpu->archSpecific->pmeStream);
- }
+ reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coefficients[gridIndex],
+ newCoefficientsSize,
+ &pmeGpu->archSpecific->coefficientsSize[gridIndex],
+ &pmeGpu->archSpecific->coefficientsCapacity[gridIndex],
+ pmeGpu->archSpecific->deviceContext_);
+ copyToDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coefficients[gridIndex],
+ const_cast<float*>(h_coefficients),
+ 0,
+ pmeGpu->kernelParams->atoms.nAtoms,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
+
+ const size_t paddingIndex = pmeGpu->kernelParams->atoms.nAtoms;
+ const size_t paddingCount = pmeGpu->nAtomsAlloc - paddingIndex;
+ if (paddingCount > 0)
+ {
+ clearDeviceBufferAsync(&pmeGpu->kernelParams->atoms.d_coefficients[gridIndex],
+ paddingIndex,
+ paddingCount,
+ pmeGpu->archSpecific->pmeStream_);
}
}
void pme_gpu_free_coefficients(const PmeGpu* pmeGpu)
{
- freeDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coefficients);
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ freeDeviceBuffer(&pmeGpu->kernelParams->atoms.d_coefficients[gridIndex]);
+ }
}
void pme_gpu_realloc_spline_data(PmeGpu* pmeGpu)
{
- const int order = pmeGpu->common->pme_order;
- const int alignment = pme_gpu_get_atoms_per_warp(pmeGpu);
- const size_t nAtomsPadded = ((pmeGpu->nAtomsAlloc + alignment - 1) / alignment) * alignment;
- const int newSplineDataSize = DIM * order * nAtomsPadded;
+ const int order = pmeGpu->common->pme_order;
+ const int newSplineDataSize = DIM * order * pmeGpu->nAtomsAlloc;
GMX_ASSERT(newSplineDataSize > 0, "Bad number of atoms in PME GPU");
/* Two arrays of the same size */
const bool shouldRealloc = (newSplineDataSize > pmeGpu->archSpecific->splineDataSize);
int currentSizeTemp = pmeGpu->archSpecific->splineDataSize;
int currentSizeTempAlloc = pmeGpu->archSpecific->splineDataSizeAlloc;
- reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_theta, newSplineDataSize,
- ¤tSizeTemp, ¤tSizeTempAlloc, pmeGpu->archSpecific->context);
- reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_dtheta, newSplineDataSize,
+ reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_theta,
+ newSplineDataSize,
+ ¤tSizeTemp,
+ ¤tSizeTempAlloc,
+ pmeGpu->archSpecific->deviceContext_);
+ reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_dtheta,
+ newSplineDataSize,
&pmeGpu->archSpecific->splineDataSize,
- &pmeGpu->archSpecific->splineDataSizeAlloc, pmeGpu->archSpecific->context);
+ &pmeGpu->archSpecific->splineDataSizeAlloc,
+ pmeGpu->archSpecific->deviceContext_);
// the host side reallocation
if (shouldRealloc)
{
{
const size_t newIndicesSize = DIM * pmeGpu->nAtomsAlloc;
GMX_ASSERT(newIndicesSize > 0, "Bad number of atoms in PME GPU");
- reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_gridlineIndices, newIndicesSize,
+ reallocateDeviceBuffer(&pmeGpu->kernelParams->atoms.d_gridlineIndices,
+ newIndicesSize,
&pmeGpu->archSpecific->gridlineIndicesSize,
- &pmeGpu->archSpecific->gridlineIndicesSizeAlloc, pmeGpu->archSpecific->context);
+ &pmeGpu->archSpecific->gridlineIndicesSizeAlloc,
+ pmeGpu->archSpecific->deviceContext_);
pfree(pmeGpu->staging.h_gridlineIndices);
pmalloc(reinterpret_cast<void**>(&pmeGpu->staging.h_gridlineIndices), newIndicesSize * sizeof(int));
}
void pme_gpu_realloc_grids(PmeGpu* pmeGpu)
{
- auto* kernelParamsPtr = pmeGpu->kernelParams.get();
+ auto* kernelParamsPtr = pmeGpu->kernelParams.get();
+
const int newRealGridSize = kernelParamsPtr->grid.realGridSizePadded[XX]
* kernelParamsPtr->grid.realGridSizePadded[YY]
* kernelParamsPtr->grid.realGridSizePadded[ZZ];
const int newComplexGridSize = kernelParamsPtr->grid.complexGridSizePadded[XX]
* kernelParamsPtr->grid.complexGridSizePadded[YY]
* kernelParamsPtr->grid.complexGridSizePadded[ZZ] * 2;
- // Multiplied by 2 because we count complex grid size for complex numbers, but all allocations/pointers are float
- if (pmeGpu->archSpecific->performOutOfPlaceFFT)
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
{
- /* 2 separate grids */
- reallocateDeviceBuffer(&kernelParamsPtr->grid.d_fourierGrid, newComplexGridSize,
- &pmeGpu->archSpecific->complexGridSize,
- &pmeGpu->archSpecific->complexGridSizeAlloc, pmeGpu->archSpecific->context);
- reallocateDeviceBuffer(&kernelParamsPtr->grid.d_realGrid, newRealGridSize,
- &pmeGpu->archSpecific->realGridSize,
- &pmeGpu->archSpecific->realGridSizeAlloc, pmeGpu->archSpecific->context);
- }
- else
- {
- /* A single buffer so that any grid will fit */
- const int newGridsSize = std::max(newRealGridSize, newComplexGridSize);
- reallocateDeviceBuffer(
- &kernelParamsPtr->grid.d_realGrid, newGridsSize, &pmeGpu->archSpecific->realGridSize,
- &pmeGpu->archSpecific->realGridSizeAlloc, pmeGpu->archSpecific->context);
- kernelParamsPtr->grid.d_fourierGrid = kernelParamsPtr->grid.d_realGrid;
- pmeGpu->archSpecific->complexGridSize = pmeGpu->archSpecific->realGridSize;
- // the size might get used later for copying the grid
+ // Multiplied by 2 because we count complex grid size for complex numbers, but all allocations/pointers are float
+ if (pmeGpu->archSpecific->performOutOfPlaceFFT)
+ {
+ /* 2 separate grids */
+ reallocateDeviceBuffer(&kernelParamsPtr->grid.d_fourierGrid[gridIndex],
+ newComplexGridSize,
+ &pmeGpu->archSpecific->complexGridSize[gridIndex],
+ &pmeGpu->archSpecific->complexGridCapacity[gridIndex],
+ pmeGpu->archSpecific->deviceContext_);
+ reallocateDeviceBuffer(&kernelParamsPtr->grid.d_realGrid[gridIndex],
+ newRealGridSize,
+ &pmeGpu->archSpecific->realGridSize[gridIndex],
+ &pmeGpu->archSpecific->realGridCapacity[gridIndex],
+ pmeGpu->archSpecific->deviceContext_);
+ }
+ else
+ {
+ /* A single buffer so that any grid will fit */
+ const int newGridsSize = std::max(newRealGridSize, newComplexGridSize);
+ reallocateDeviceBuffer(&kernelParamsPtr->grid.d_realGrid[gridIndex],
+ newGridsSize,
+ &pmeGpu->archSpecific->realGridSize[gridIndex],
+ &pmeGpu->archSpecific->realGridCapacity[gridIndex],
+ pmeGpu->archSpecific->deviceContext_);
+ kernelParamsPtr->grid.d_fourierGrid[gridIndex] = kernelParamsPtr->grid.d_realGrid[gridIndex];
+ pmeGpu->archSpecific->complexGridSize[gridIndex] =
+ pmeGpu->archSpecific->realGridSize[gridIndex];
+ // the size might get used later for copying the grid
+ }
}
}
void pme_gpu_free_grids(const PmeGpu* pmeGpu)
{
- if (pmeGpu->archSpecific->performOutOfPlaceFFT)
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
{
- freeDeviceBuffer(&pmeGpu->kernelParams->grid.d_fourierGrid);
+ if (pmeGpu->archSpecific->performOutOfPlaceFFT)
+ {
+ freeDeviceBuffer(&pmeGpu->kernelParams->grid.d_fourierGrid[gridIndex]);
+ }
+ freeDeviceBuffer(&pmeGpu->kernelParams->grid.d_realGrid[gridIndex]);
}
- freeDeviceBuffer(&pmeGpu->kernelParams->grid.d_realGrid);
}
void pme_gpu_clear_grids(const PmeGpu* pmeGpu)
{
- clearDeviceBufferAsync(&pmeGpu->kernelParams->grid.d_realGrid, 0,
- pmeGpu->archSpecific->realGridSize, pmeGpu->archSpecific->pmeStream);
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ clearDeviceBufferAsync(&pmeGpu->kernelParams->grid.d_realGrid[gridIndex],
+ 0,
+ pmeGpu->archSpecific->realGridSize[gridIndex],
+ pmeGpu->archSpecific->pmeStream_);
+ }
}
void pme_gpu_realloc_and_copy_fract_shifts(PmeGpu* pmeGpu)
const int newFractShiftsSize = cellCount * (nx + ny + nz);
-#if GMX_GPU == GMX_GPU_CUDA
- initParamLookupTable(kernelParamsPtr->grid.d_fractShiftsTable, kernelParamsPtr->fractShiftsTableTexture,
- pmeGpu->common->fsh.data(), newFractShiftsSize);
-
- initParamLookupTable(kernelParamsPtr->grid.d_gridlineIndicesTable,
- kernelParamsPtr->gridlineIndicesTableTexture, pmeGpu->common->nn.data(),
- newFractShiftsSize);
-#elif GMX_GPU == GMX_GPU_OPENCL
- // No dedicated texture routines....
- allocateDeviceBuffer(&kernelParamsPtr->grid.d_fractShiftsTable, newFractShiftsSize,
- pmeGpu->archSpecific->context);
- allocateDeviceBuffer(&kernelParamsPtr->grid.d_gridlineIndicesTable, newFractShiftsSize,
- pmeGpu->archSpecific->context);
- copyToDeviceBuffer(&kernelParamsPtr->grid.d_fractShiftsTable, pmeGpu->common->fsh.data(), 0,
- newFractShiftsSize, pmeGpu->archSpecific->pmeStream,
- GpuApiCallBehavior::Async, nullptr);
- copyToDeviceBuffer(&kernelParamsPtr->grid.d_gridlineIndicesTable, pmeGpu->common->nn.data(), 0,
- newFractShiftsSize, pmeGpu->archSpecific->pmeStream,
- GpuApiCallBehavior::Async, nullptr);
-#endif
+ initParamLookupTable(&kernelParamsPtr->grid.d_fractShiftsTable,
+ &kernelParamsPtr->fractShiftsTableTexture,
+ pmeGpu->common->fsh.data(),
+ newFractShiftsSize,
+ pmeGpu->archSpecific->deviceContext_);
+
+ initParamLookupTable(&kernelParamsPtr->grid.d_gridlineIndicesTable,
+ &kernelParamsPtr->gridlineIndicesTableTexture,
+ pmeGpu->common->nn.data(),
+ newFractShiftsSize,
+ pmeGpu->archSpecific->deviceContext_);
}
void pme_gpu_free_fract_shifts(const PmeGpu* pmeGpu)
{
auto* kernelParamsPtr = pmeGpu->kernelParams.get();
-#if GMX_GPU == GMX_GPU_CUDA
- destroyParamLookupTable(kernelParamsPtr->grid.d_fractShiftsTable,
- kernelParamsPtr->fractShiftsTableTexture);
- destroyParamLookupTable(kernelParamsPtr->grid.d_gridlineIndicesTable,
- kernelParamsPtr->gridlineIndicesTableTexture);
-#elif GMX_GPU == GMX_GPU_OPENCL
+#if GMX_GPU_CUDA
+ destroyParamLookupTable(&kernelParamsPtr->grid.d_fractShiftsTable,
+ &kernelParamsPtr->fractShiftsTableTexture);
+ destroyParamLookupTable(&kernelParamsPtr->grid.d_gridlineIndicesTable,
+ &kernelParamsPtr->gridlineIndicesTableTexture);
+#elif GMX_GPU_OPENCL || GMX_GPU_SYCL
freeDeviceBuffer(&kernelParamsPtr->grid.d_fractShiftsTable);
freeDeviceBuffer(&kernelParamsPtr->grid.d_gridlineIndicesTable);
#endif
bool pme_gpu_stream_query(const PmeGpu* pmeGpu)
{
- return haveStreamTasksCompleted(pmeGpu->archSpecific->pmeStream);
+ return haveStreamTasksCompleted(pmeGpu->archSpecific->pmeStream_);
}
-void pme_gpu_copy_input_gather_grid(const PmeGpu* pmeGpu, float* h_grid)
+void pme_gpu_copy_input_gather_grid(const PmeGpu* pmeGpu, const float* h_grid, const int gridIndex)
{
- copyToDeviceBuffer(&pmeGpu->kernelParams->grid.d_realGrid, h_grid, 0, pmeGpu->archSpecific->realGridSize,
- pmeGpu->archSpecific->pmeStream, pmeGpu->settings.transferKind, nullptr);
+ copyToDeviceBuffer(&pmeGpu->kernelParams->grid.d_realGrid[gridIndex],
+ h_grid,
+ 0,
+ pmeGpu->archSpecific->realGridSize[gridIndex],
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
}
-void pme_gpu_copy_output_spread_grid(const PmeGpu* pmeGpu, float* h_grid)
+void pme_gpu_copy_output_spread_grid(const PmeGpu* pmeGpu, float* h_grid, const int gridIndex)
{
- copyFromDeviceBuffer(h_grid, &pmeGpu->kernelParams->grid.d_realGrid, 0,
- pmeGpu->archSpecific->realGridSize, pmeGpu->archSpecific->pmeStream,
- pmeGpu->settings.transferKind, nullptr);
- pmeGpu->archSpecific->syncSpreadGridD2H.markEvent(pmeGpu->archSpecific->pmeStream);
+ copyFromDeviceBuffer(h_grid,
+ &pmeGpu->kernelParams->grid.d_realGrid[gridIndex],
+ 0,
+ pmeGpu->archSpecific->realGridSize[gridIndex],
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
+ pmeGpu->archSpecific->syncSpreadGridD2H.markEvent(pmeGpu->archSpecific->pmeStream_);
}
void pme_gpu_copy_output_spread_atom_data(const PmeGpu* pmeGpu)
{
- const int alignment = pme_gpu_get_atoms_per_warp(pmeGpu);
- const size_t nAtomsPadded = ((pmeGpu->nAtomsAlloc + alignment - 1) / alignment) * alignment;
- const size_t splinesCount = DIM * nAtomsPadded * pmeGpu->common->pme_order;
+ const size_t splinesCount = DIM * pmeGpu->nAtomsAlloc * pmeGpu->common->pme_order;
auto* kernelParamsPtr = pmeGpu->kernelParams.get();
- copyFromDeviceBuffer(pmeGpu->staging.h_dtheta, &kernelParamsPtr->atoms.d_dtheta, 0, splinesCount,
- pmeGpu->archSpecific->pmeStream, pmeGpu->settings.transferKind, nullptr);
- copyFromDeviceBuffer(pmeGpu->staging.h_theta, &kernelParamsPtr->atoms.d_theta, 0, splinesCount,
- pmeGpu->archSpecific->pmeStream, pmeGpu->settings.transferKind, nullptr);
- copyFromDeviceBuffer(pmeGpu->staging.h_gridlineIndices, &kernelParamsPtr->atoms.d_gridlineIndices,
- 0, kernelParamsPtr->atoms.nAtoms * DIM, pmeGpu->archSpecific->pmeStream,
- pmeGpu->settings.transferKind, nullptr);
+ copyFromDeviceBuffer(pmeGpu->staging.h_dtheta,
+ &kernelParamsPtr->atoms.d_dtheta,
+ 0,
+ splinesCount,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
+ copyFromDeviceBuffer(pmeGpu->staging.h_theta,
+ &kernelParamsPtr->atoms.d_theta,
+ 0,
+ splinesCount,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
+ copyFromDeviceBuffer(pmeGpu->staging.h_gridlineIndices,
+ &kernelParamsPtr->atoms.d_gridlineIndices,
+ 0,
+ kernelParamsPtr->atoms.nAtoms * DIM,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
}
void pme_gpu_copy_input_gather_atom_data(const PmeGpu* pmeGpu)
{
- const int alignment = pme_gpu_get_atoms_per_warp(pmeGpu);
- const size_t nAtomsPadded = ((pmeGpu->nAtomsAlloc + alignment - 1) / alignment) * alignment;
- const size_t splinesCount = DIM * nAtomsPadded * pmeGpu->common->pme_order;
+ const size_t splinesCount = DIM * pmeGpu->nAtomsAlloc * pmeGpu->common->pme_order;
auto* kernelParamsPtr = pmeGpu->kernelParams.get();
- if (c_usePadding)
- {
- // TODO: could clear only the padding and not the whole thing, but this is a test-exclusive code anyway
- clearDeviceBufferAsync(&kernelParamsPtr->atoms.d_gridlineIndices, 0,
- pmeGpu->nAtomsAlloc * DIM, pmeGpu->archSpecific->pmeStream);
- clearDeviceBufferAsync(&kernelParamsPtr->atoms.d_dtheta, 0,
- pmeGpu->nAtomsAlloc * pmeGpu->common->pme_order * DIM,
- pmeGpu->archSpecific->pmeStream);
- clearDeviceBufferAsync(&kernelParamsPtr->atoms.d_theta, 0,
- pmeGpu->nAtomsAlloc * pmeGpu->common->pme_order * DIM,
- pmeGpu->archSpecific->pmeStream);
- }
- copyToDeviceBuffer(&kernelParamsPtr->atoms.d_dtheta, pmeGpu->staging.h_dtheta, 0, splinesCount,
- pmeGpu->archSpecific->pmeStream, pmeGpu->settings.transferKind, nullptr);
- copyToDeviceBuffer(&kernelParamsPtr->atoms.d_theta, pmeGpu->staging.h_theta, 0, splinesCount,
- pmeGpu->archSpecific->pmeStream, pmeGpu->settings.transferKind, nullptr);
- copyToDeviceBuffer(&kernelParamsPtr->atoms.d_gridlineIndices, pmeGpu->staging.h_gridlineIndices,
- 0, kernelParamsPtr->atoms.nAtoms * DIM, pmeGpu->archSpecific->pmeStream,
- pmeGpu->settings.transferKind, nullptr);
+
+ // TODO: could clear only the padding and not the whole thing, but this is a test-exclusive code anyway
+ clearDeviceBufferAsync(&kernelParamsPtr->atoms.d_gridlineIndices,
+ 0,
+ pmeGpu->nAtomsAlloc * DIM,
+ pmeGpu->archSpecific->pmeStream_);
+ clearDeviceBufferAsync(&kernelParamsPtr->atoms.d_dtheta,
+ 0,
+ pmeGpu->nAtomsAlloc * pmeGpu->common->pme_order * DIM,
+ pmeGpu->archSpecific->pmeStream_);
+ clearDeviceBufferAsync(&kernelParamsPtr->atoms.d_theta,
+ 0,
+ pmeGpu->nAtomsAlloc * pmeGpu->common->pme_order * DIM,
+ pmeGpu->archSpecific->pmeStream_);
+
+ copyToDeviceBuffer(&kernelParamsPtr->atoms.d_dtheta,
+ pmeGpu->staging.h_dtheta,
+ 0,
+ splinesCount,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
+ copyToDeviceBuffer(&kernelParamsPtr->atoms.d_theta,
+ pmeGpu->staging.h_theta,
+ 0,
+ splinesCount,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
+ copyToDeviceBuffer(&kernelParamsPtr->atoms.d_gridlineIndices,
+ pmeGpu->staging.h_gridlineIndices,
+ 0,
+ kernelParamsPtr->atoms.nAtoms * DIM,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
}
void pme_gpu_sync_spread_grid(const PmeGpu* pmeGpu)
pmeGpu->archSpecific->syncSpreadGridD2H.waitForEvent();
}
-void pme_gpu_init_internal(PmeGpu* pmeGpu)
+/*! \brief Internal GPU initialization for PME.
+ *
+ * \param[in] pmeGpu GPU PME data.
+ * \param[in] deviceContext GPU context.
+ * \param[in] deviceStream GPU stream.
+ */
+static void pme_gpu_init_internal(PmeGpu* pmeGpu, const DeviceContext& deviceContext, const DeviceStream& deviceStream)
{
-#if GMX_GPU == GMX_GPU_CUDA
- // Prepare to use the device that this PME task was assigned earlier.
- // Other entities, such as CUDA timing events, are known to implicitly use the device context.
- CU_RET_ERR(cudaSetDevice(pmeGpu->deviceInfo->id), "Switching to PME CUDA device");
-#endif
-
/* Allocate the target-specific structures */
- pmeGpu->archSpecific.reset(new PmeGpuSpecific());
+ pmeGpu->archSpecific.reset(new PmeGpuSpecific(deviceContext, deviceStream));
pmeGpu->kernelParams.reset(new PmeGpuKernelParams());
pmeGpu->archSpecific->performOutOfPlaceFFT = true;
* TODO: PME could also try to pick up nice grid sizes (with factors of 2, 3, 5, 7).
*/
- // TODO: this is just a convenient reuse because programHandle_ currently is in charge of creating context
- pmeGpu->archSpecific->context = pmeGpu->programHandle_->impl_->context;
-
- // timing enabling - TODO put this in gpu_utils (even though generally this is just option handling?) and reuse in NB
- if (GMX_GPU == GMX_GPU_CUDA)
- {
- /* WARNING: CUDA timings are incorrect with multiple streams.
- * This is the main reason why they are disabled by default.
- */
- // TODO: Consider turning on by default when we can detect nr of streams.
- pmeGpu->archSpecific->useTiming = (getenv("GMX_ENABLE_GPU_TIMING") != nullptr);
- }
- else if (GMX_GPU == GMX_GPU_OPENCL)
- {
- pmeGpu->archSpecific->useTiming = (getenv("GMX_DISABLE_GPU_TIMING") == nullptr);
- }
-
-#if GMX_GPU == GMX_GPU_CUDA
- pmeGpu->maxGridWidthX = pmeGpu->deviceInfo->prop.maxGridSize[0];
-#elif GMX_GPU == GMX_GPU_OPENCL
- pmeGpu->maxGridWidthX = INT32_MAX / 2;
+#if GMX_GPU_CUDA
+ pmeGpu->kernelParams->usePipeline = char(false);
+ pmeGpu->kernelParams->pipelineAtomStart = 0;
+ pmeGpu->kernelParams->pipelineAtomEnd = 0;
+ pmeGpu->maxGridWidthX = deviceContext.deviceInfo().prop.maxGridSize[0];
+#else
+ // Use this path for any non-CUDA GPU acceleration
// TODO: is there no really global work size limit in OpenCL?
-#endif
-
- /* Creating a PME GPU stream:
- * - default high priority with CUDA
- * - no priorities implemented yet with OpenCL; see #2532
- */
-#if GMX_GPU == GMX_GPU_CUDA
- cudaError_t stat;
- int highest_priority, lowest_priority;
- stat = cudaDeviceGetStreamPriorityRange(&lowest_priority, &highest_priority);
- CU_RET_ERR(stat, "PME cudaDeviceGetStreamPriorityRange failed");
- stat = cudaStreamCreateWithPriority(&pmeGpu->archSpecific->pmeStream,
- cudaStreamDefault, // cudaStreamNonBlocking,
- highest_priority);
- CU_RET_ERR(stat, "cudaStreamCreateWithPriority on the PME stream failed");
-#elif GMX_GPU == GMX_GPU_OPENCL
- cl_command_queue_properties queueProperties =
- pmeGpu->archSpecific->useTiming ? CL_QUEUE_PROFILING_ENABLE : 0;
- cl_device_id device_id = pmeGpu->deviceInfo->ocl_gpu_id.ocl_device_id;
- cl_int clError;
- pmeGpu->archSpecific->pmeStream =
- clCreateCommandQueue(pmeGpu->archSpecific->context, device_id, queueProperties, &clError);
- if (clError != CL_SUCCESS)
- {
- GMX_THROW(gmx::InternalError("Failed to create PME command queue"));
- }
-#endif
-}
-
-void pme_gpu_destroy_specific(const PmeGpu* pmeGpu)
-{
-#if GMX_GPU == GMX_GPU_CUDA
- /* Destroy the CUDA stream */
- cudaError_t stat = cudaStreamDestroy(pmeGpu->archSpecific->pmeStream);
- CU_RET_ERR(stat, "PME cudaStreamDestroy error");
-#elif GMX_GPU == GMX_GPU_OPENCL
- cl_int clError = clReleaseCommandQueue(pmeGpu->archSpecific->pmeStream);
- if (clError != CL_SUCCESS)
- {
- gmx_warning("Failed to destroy PME command queue");
- }
+ pmeGpu->maxGridWidthX = INT32_MAX / 2;
#endif
}
void pme_gpu_reinit_3dfft(const PmeGpu* pmeGpu)
{
- if (pme_gpu_performs_FFT(pmeGpu))
+ if (pme_gpu_settings(pmeGpu).performGPUFFT)
{
pmeGpu->archSpecific->fftSetup.resize(0);
- for (int i = 0; i < pmeGpu->common->ngrids; i++)
+ const bool performOutOfPlaceFFT = pmeGpu->archSpecific->performOutOfPlaceFFT;
+ const bool allocateGrid = false;
+ MPI_Comm comm = MPI_COMM_NULL;
+ std::array<int, 1> gridOffsetsInXForEachRank = { 0 };
+ std::array<int, 1> gridOffsetsInYForEachRank = { 0 };
+#if GMX_GPU_CUDA
+ const gmx::FftBackend backend = gmx::FftBackend::Cufft;
+#elif GMX_GPU_OPENCL
+ const gmx::FftBackend backend = gmx::FftBackend::Ocl;
+#elif GMX_GPU_SYCL
+# if GMX_SYCL_DPCPP && GMX_FFT_MKL
+ const gmx::FftBackend backend = gmx::FftBackend::SyclMkl;
+# elif GMX_SYCL_HIPSYCL
+ const gmx::FftBackend backend = gmx::FftBackend::SyclRocfft;
+# else
+ const gmx::FftBackend backend = gmx::FftBackend::Sycl;
+# endif
+#else
+ GMX_RELEASE_ASSERT(false, "Unknown GPU backend");
+ const gmx::FftBackend backend = gmx::FftBackend::Count;
+#endif
+
+ PmeGpuGridParams& grid = pme_gpu_get_kernel_params_base_ptr(pmeGpu)->grid;
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
{
- pmeGpu->archSpecific->fftSetup.push_back(std::make_unique<GpuParallel3dFft>(pmeGpu));
+ pmeGpu->archSpecific->fftSetup.push_back(
+ std::make_unique<gmx::Gpu3dFft>(backend,
+ allocateGrid,
+ comm,
+ gridOffsetsInXForEachRank,
+ gridOffsetsInYForEachRank,
+ grid.realGridSize[ZZ],
+ performOutOfPlaceFFT,
+ pmeGpu->archSpecific->deviceContext_,
+ pmeGpu->archSpecific->pmeStream_,
+ grid.realGridSize,
+ grid.realGridSizePadded,
+ grid.complexGridSizePadded,
+ &(grid.d_realGrid[gridIndex]),
+ &(grid.d_fourierGrid[gridIndex])));
}
}
}
pmeGpu->archSpecific->fftSetup.resize(0);
}
-int getSplineParamFullIndex(int order, int splineIndex, int dimIndex, int atomIndex, int atomsPerWarp)
+void pme_gpu_getEnergyAndVirial(const gmx_pme_t& pme, const float lambda, PmeOutput* output)
{
- if (order != c_pmeGpuOrder)
+ const PmeGpu* pmeGpu = pme.gpu;
+
+ GMX_ASSERT(lambda == 1.0 || pmeGpu->common->ngrids == 2,
+ "Invalid combination of lambda and number of grids");
+
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
{
- throw order;
+ for (int j = 0; j < c_virialAndEnergyCount; j++)
+ {
+ GMX_ASSERT(std::isfinite(pmeGpu->staging.h_virialAndEnergy[gridIndex][j]),
+ "PME GPU produces incorrect energy/virial.");
+ }
}
- constexpr int fixedOrder = c_pmeGpuOrder;
- GMX_UNUSED_VALUE(fixedOrder);
-
- const int atomWarpIndex = atomIndex % atomsPerWarp;
- const int warpIndex = atomIndex / atomsPerWarp;
- int indexBase, result;
- switch (atomsPerWarp)
+ for (int dim1 = 0; dim1 < DIM; dim1++)
{
- case 1:
- indexBase = getSplineParamIndexBase<fixedOrder, 1>(warpIndex, atomWarpIndex);
- result = getSplineParamIndex<fixedOrder, 1>(indexBase, dimIndex, splineIndex);
- break;
-
- case 2:
- indexBase = getSplineParamIndexBase<fixedOrder, 2>(warpIndex, atomWarpIndex);
- result = getSplineParamIndex<fixedOrder, 2>(indexBase, dimIndex, splineIndex);
- break;
-
- case 4:
- indexBase = getSplineParamIndexBase<fixedOrder, 4>(warpIndex, atomWarpIndex);
- result = getSplineParamIndex<fixedOrder, 4>(indexBase, dimIndex, splineIndex);
- break;
-
- case 8:
- indexBase = getSplineParamIndexBase<fixedOrder, 8>(warpIndex, atomWarpIndex);
- result = getSplineParamIndex<fixedOrder, 8>(indexBase, dimIndex, splineIndex);
- break;
-
- default:
- GMX_THROW(gmx::NotImplementedError(
- gmx::formatString("Test function call not unrolled for atomsPerWarp = %d in "
- "getSplineParamFullIndex",
- atomsPerWarp)));
+ for (int dim2 = 0; dim2 < DIM; dim2++)
+ {
+ output->coulombVirial_[dim1][dim2] = 0;
+ }
+ }
+ output->coulombEnergy_ = 0;
+ float scale = 1.0;
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ if (pmeGpu->common->ngrids == 2)
+ {
+ scale = gridIndex == 0 ? (1.0 - lambda) : lambda;
+ }
+ output->coulombVirial_[XX][XX] +=
+ scale * 0.25F * pmeGpu->staging.h_virialAndEnergy[gridIndex][0];
+ output->coulombVirial_[YY][YY] +=
+ scale * 0.25F * pmeGpu->staging.h_virialAndEnergy[gridIndex][1];
+ output->coulombVirial_[ZZ][ZZ] +=
+ scale * 0.25F * pmeGpu->staging.h_virialAndEnergy[gridIndex][2];
+ output->coulombVirial_[XX][YY] +=
+ scale * 0.25F * pmeGpu->staging.h_virialAndEnergy[gridIndex][3];
+ output->coulombVirial_[YY][XX] +=
+ scale * 0.25F * pmeGpu->staging.h_virialAndEnergy[gridIndex][3];
+ output->coulombVirial_[XX][ZZ] +=
+ scale * 0.25F * pmeGpu->staging.h_virialAndEnergy[gridIndex][4];
+ output->coulombVirial_[ZZ][XX] +=
+ scale * 0.25F * pmeGpu->staging.h_virialAndEnergy[gridIndex][4];
+ output->coulombVirial_[YY][ZZ] +=
+ scale * 0.25F * pmeGpu->staging.h_virialAndEnergy[gridIndex][5];
+ output->coulombVirial_[ZZ][YY] +=
+ scale * 0.25F * pmeGpu->staging.h_virialAndEnergy[gridIndex][5];
+ output->coulombEnergy_ += scale * 0.5F * pmeGpu->staging.h_virialAndEnergy[gridIndex][6];
+ }
+ if (pmeGpu->common->ngrids > 1)
+ {
+ output->coulombDvdl_ = 0.5F
+ * (pmeGpu->staging.h_virialAndEnergy[FEP_STATE_B][6]
+ - pmeGpu->staging.h_virialAndEnergy[FEP_STATE_A][6]);
}
- return result;
-}
-
-void pme_gpu_getEnergyAndVirial(const gmx_pme_t& pme, PmeOutput* output)
-{
- const PmeGpu* pmeGpu = pme.gpu;
- for (int j = 0; j < c_virialAndEnergyCount; j++)
- {
- GMX_ASSERT(std::isfinite(pmeGpu->staging.h_virialAndEnergy[j]),
- "PME GPU produces incorrect energy/virial.");
- }
-
- unsigned int j = 0;
- output->coulombVirial_[XX][XX] = 0.25F * pmeGpu->staging.h_virialAndEnergy[j++];
- output->coulombVirial_[YY][YY] = 0.25F * pmeGpu->staging.h_virialAndEnergy[j++];
- output->coulombVirial_[ZZ][ZZ] = 0.25F * pmeGpu->staging.h_virialAndEnergy[j++];
- output->coulombVirial_[XX][YY] = output->coulombVirial_[YY][XX] =
- 0.25F * pmeGpu->staging.h_virialAndEnergy[j++];
- output->coulombVirial_[XX][ZZ] = output->coulombVirial_[ZZ][XX] =
- 0.25F * pmeGpu->staging.h_virialAndEnergy[j++];
- output->coulombVirial_[YY][ZZ] = output->coulombVirial_[ZZ][YY] =
- 0.25F * pmeGpu->staging.h_virialAndEnergy[j++];
- output->coulombEnergy_ = 0.5F * pmeGpu->staging.h_virialAndEnergy[j++];
}
/*! \brief Sets the force-related members in \p output
}
}
-PmeOutput pme_gpu_getOutput(const gmx_pme_t& pme, const int flags)
+PmeOutput pme_gpu_getOutput(const gmx_pme_t& pme, const bool computeEnergyAndVirial, const real lambdaQ)
{
- PmeGpu* pmeGpu = pme.gpu;
- const bool haveComputedEnergyAndVirial = (flags & GMX_PME_CALC_ENER_VIR) != 0;
+ PmeGpu* pmeGpu = pme.gpu;
PmeOutput output;
pme_gpu_getForceOutput(pmeGpu, &output);
- // The caller knows from the flags that the energy and the virial are not usable
- // on the else branch
- if (haveComputedEnergyAndVirial)
+ if (computeEnergyAndVirial)
{
- if (pme_gpu_performs_solve(pmeGpu))
+ if (pme_gpu_settings(pmeGpu).performGPUSolve)
{
- pme_gpu_getEnergyAndVirial(pme, &output);
+ pme_gpu_getEnergyAndVirial(pme, lambdaQ, &output);
}
else
{
static void pme_gpu_reinit_grids(PmeGpu* pmeGpu)
{
auto* kernelParamsPtr = pme_gpu_get_kernel_params_base_ptr(pmeGpu);
+
+ GMX_ASSERT(
+ pmeGpu->common->ngrids == 1 || pmeGpu->common->ngrids == 2,
+ "Only one (normal Coulomb PME) or two (FEP coulomb PME) PME grids can be used on GPU");
+
kernelParamsPtr->grid.ewaldFactor =
(M_PI * M_PI) / (pmeGpu->common->ewaldcoeff_q * pmeGpu->common->ewaldcoeff_q);
-
/* The grid size variants */
for (int i = 0; i < DIM; i++)
{
kernelParamsPtr->grid.complexGridSizePadded[i] = kernelParamsPtr->grid.realGridSize[i];
}
/* FFT: n real elements correspond to (n / 2 + 1) complex elements in minor dimension */
- if (!pme_gpu_performs_FFT(pmeGpu))
+ if (!pme_gpu_settings(pmeGpu).performGPUFFT)
{
// This allows for GPU spreading grid and CPU fftgrid to have the same layout, so that we can copy the data directly
kernelParamsPtr->grid.realGridSizePadded[ZZ] =
(kernelParamsPtr->grid.realGridSize[ZZ] / 2 + 1) * 2;
}
-
/* GPU FFT: n real elements correspond to (n / 2 + 1) complex elements in minor dimension */
kernelParamsPtr->grid.complexGridSize[ZZ] /= 2;
kernelParamsPtr->grid.complexGridSize[ZZ]++;
kernelParamsPtr->grid.complexGridSizePadded[ZZ] = kernelParamsPtr->grid.complexGridSize[ZZ];
pme_gpu_realloc_and_copy_fract_shifts(pmeGpu);
- pme_gpu_realloc_and_copy_bspline_values(pmeGpu);
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ pme_gpu_realloc_and_copy_bspline_values(pmeGpu, gridIndex);
+ }
+
pme_gpu_realloc_grids(pmeGpu);
pme_gpu_reinit_3dfft(pmeGpu);
}
/* TODO: Consider refactoring the CPU PME code to use the same structure,
* so that this function becomes 2 lines */
PmeGpu* pmeGpu = pme->gpu;
- pmeGpu->common->ngrids = pme->ngrids;
+ pmeGpu->common->ngrids = pme->bFEP_q ? 2 : 1;
pmeGpu->common->epsilon_r = pme->epsilon_r;
pmeGpu->common->ewaldcoeff_q = pme->ewaldcoeff_q;
pmeGpu->common->nk[XX] = pme->nkx;
pmeGpu->common->nn.insert(pmeGpu->common->nn.end(), pme->nnz, pme->nnz + cellCount * pme->nkz);
pmeGpu->common->runMode = pme->runMode;
pmeGpu->common->isRankPmeOnly = !pme->bPPnode;
- pmeGpu->common->boxScaler = pme->boxScaler;
+ pmeGpu->common->boxScaler = pme->boxScaler.get();
+}
+
+/*! \libinternal \brief
+ * uses heuristics to select the best performing PME gather and scatter kernels
+ *
+ * \param[in,out] pmeGpu The PME GPU structure.
+ */
+static void pme_gpu_select_best_performing_pme_spreadgather_kernels(PmeGpu* pmeGpu)
+{
+ if (GMX_GPU_CUDA && pmeGpu->kernelParams->atoms.nAtoms > c_pmeGpuPerformanceAtomLimit)
+ {
+ pmeGpu->settings.threadsPerAtom = ThreadsPerAtom::Order;
+ pmeGpu->settings.recalculateSplines = true;
+ }
+ else
+ {
+ pmeGpu->settings.threadsPerAtom = ThreadsPerAtom::OrderSquared;
+ pmeGpu->settings.recalculateSplines = false;
+ }
}
+
/*! \libinternal \brief
* Initializes the PME GPU data at the beginning of the run.
* TODO: this should become PmeGpu::PmeGpu()
*
* \param[in,out] pme The PME structure.
- * \param[in,out] gpuInfo The GPU information structure.
- * \param[in] pmeGpuProgram The handle to the program/kernel data created outside (e.g. in unit tests/runner)
+ * \param[in] deviceContext The GPU context.
+ * \param[in] deviceStream The GPU stream.
+ * \param[in,out] pmeGpuProgram The handle to the program/kernel data created outside (e.g. in unit tests/runner)
*/
-static void pme_gpu_init(gmx_pme_t* pme, const gmx_device_info_t* gpuInfo, PmeGpuProgramHandle pmeGpuProgram)
+static void pme_gpu_init(gmx_pme_t* pme,
+ const DeviceContext& deviceContext,
+ const DeviceStream& deviceStream,
+ const PmeGpuProgram* pmeGpuProgram)
{
pme->gpu = new PmeGpu();
PmeGpu* pmeGpu = pme->gpu;
/* These settings are set here for the whole run; dynamic ones are set in pme_gpu_reinit() */
/* A convenience variable. */
- pmeGpu->settings.useDecomposition = (pme->nnodes == 1);
+ pmeGpu->settings.useDecomposition = (pme->nnodes != 1);
/* TODO: CPU gather with GPU spread is broken due to different theta/dtheta layout. */
pmeGpu->settings.performGPUGather = true;
// By default GPU-side reduction is off (explicitly set here for tests, otherwise reset per-step)
pme_gpu_set_testing(pmeGpu, false);
- pmeGpu->deviceInfo = gpuInfo;
GMX_ASSERT(pmeGpuProgram != nullptr, "GPU kernels must be already compiled");
pmeGpu->programHandle_ = pmeGpuProgram;
pmeGpu->initializedClfftLibrary_ = std::make_unique<gmx::ClfftInitializer>();
- pme_gpu_init_internal(pmeGpu);
- pme_gpu_alloc_energy_virial(pmeGpu);
+ pme_gpu_init_internal(pmeGpu, deviceContext, deviceStream);
pme_gpu_copy_common_data_from(pme);
+ pme_gpu_alloc_energy_virial(pmeGpu);
GMX_ASSERT(pmeGpu->common->epsilon_r != 0.0F, "PME GPU: bad electrostatic coefficient");
auto* kernelParamsPtr = pme_gpu_get_kernel_params_base_ptr(pmeGpu);
- kernelParamsPtr->constants.elFactor = ONE_4PI_EPS0 / pmeGpu->common->epsilon_r;
-}
-
-void pme_gpu_transform_spline_atom_data(const PmeGpu* pmeGpu,
- const PmeAtomComm* atc,
- PmeSplineDataType type,
- int dimIndex,
- PmeLayoutTransform transform)
-{
- // The GPU atom spline data is laid out in a different way currently than the CPU one.
- // This function converts the data from GPU to CPU layout (in the host memory).
- // It is only intended for testing purposes so far.
- // Ideally we should use similar layouts on CPU and GPU if we care about mixed modes and their
- // performance (e.g. spreading on GPU, gathering on CPU).
- GMX_RELEASE_ASSERT(atc->nthread == 1, "Only the serial PME data layout is supported");
- const uintmax_t threadIndex = 0;
- const auto atomCount = pme_gpu_get_kernel_params_base_ptr(pmeGpu)->atoms.nAtoms;
- const auto atomsPerWarp = pme_gpu_get_atoms_per_warp(pmeGpu);
- const auto pmeOrder = pmeGpu->common->pme_order;
- GMX_ASSERT(pmeOrder == c_pmeGpuOrder, "Only PME order 4 is implemented");
-
- real* cpuSplineBuffer;
- float* h_splineBuffer;
- switch (type)
- {
- case PmeSplineDataType::Values:
- cpuSplineBuffer = atc->spline[threadIndex].theta.coefficients[dimIndex];
- h_splineBuffer = pmeGpu->staging.h_theta;
- break;
-
- case PmeSplineDataType::Derivatives:
- cpuSplineBuffer = atc->spline[threadIndex].dtheta.coefficients[dimIndex];
- h_splineBuffer = pmeGpu->staging.h_dtheta;
- break;
-
- default: GMX_THROW(gmx::InternalError("Unknown spline data type"));
- }
-
- for (auto atomIndex = 0; atomIndex < atomCount; atomIndex++)
- {
- for (auto orderIndex = 0; orderIndex < pmeOrder; orderIndex++)
- {
- const auto gpuValueIndex =
- getSplineParamFullIndex(pmeOrder, orderIndex, dimIndex, atomIndex, atomsPerWarp);
- const auto cpuValueIndex = atomIndex * pmeOrder + orderIndex;
- GMX_ASSERT(cpuValueIndex < atomCount * pmeOrder,
- "Atom spline data index out of bounds (while transforming GPU data layout "
- "for host)");
- switch (transform)
- {
- case PmeLayoutTransform::GpuToHost:
- cpuSplineBuffer[cpuValueIndex] = h_splineBuffer[gpuValueIndex];
- break;
-
- case PmeLayoutTransform::HostToGpu:
- h_splineBuffer[gpuValueIndex] = cpuSplineBuffer[cpuValueIndex];
- break;
-
- default: GMX_THROW(gmx::InternalError("Unknown layout transform"));
- }
- }
- }
+ kernelParamsPtr->constants.elFactor = gmx::c_one4PiEps0 / pmeGpu->common->epsilon_r;
}
void pme_gpu_get_real_grid_sizes(const PmeGpu* pmeGpu, gmx::IVec* gridSize, gmx::IVec* paddedGridSize)
}
}
-void pme_gpu_reinit(gmx_pme_t* pme, const gmx_device_info_t* gpuInfo, PmeGpuProgramHandle pmeGpuProgram)
+void pme_gpu_reinit(gmx_pme_t* pme,
+ const DeviceContext* deviceContext,
+ const DeviceStream* deviceStream,
+ const PmeGpuProgram* pmeGpuProgram)
{
- if (!pme_gpu_active(pme))
- {
- return;
- }
+ GMX_ASSERT(pme != nullptr, "Need valid PME object");
if (!pme->gpu)
{
+ GMX_RELEASE_ASSERT(deviceContext != nullptr,
+ "Device context can not be nullptr when setting up PME on GPU.");
+ GMX_RELEASE_ASSERT(deviceStream != nullptr,
+ "Device stream can not be nullptr when setting up PME on GPU.");
/* First-time initialization */
- pme_gpu_init(pme, gpuInfo, pmeGpuProgram);
+ pme_gpu_init(pme, *deviceContext, *deviceStream, pmeGpuProgram);
}
else
{
}
/* GPU FFT will only get used for a single rank.*/
pme->gpu->settings.performGPUFFT =
- (pme->gpu->common->runMode == PmeRunMode::GPU) && !pme_gpu_uses_dd(pme->gpu);
+ (pme->gpu->common->runMode == PmeRunMode::GPU) && !pme->gpu->settings.useDecomposition;
pme->gpu->settings.performGPUSolve = (pme->gpu->common->runMode == PmeRunMode::GPU);
/* Reinit active timers */
pme_gpu_destroy_3dfft(pmeGpu);
- /* Free the GPU-framework specific data last */
- pme_gpu_destroy_specific(pmeGpu);
-
delete pmeGpu;
}
-void pme_gpu_reinit_atoms(PmeGpu* pmeGpu, const int nAtoms, const real* charges)
+void pme_gpu_reinit_atoms(PmeGpu* pmeGpu, const int nAtoms, const real* chargesA, const real* chargesB)
{
auto* kernelParamsPtr = pme_gpu_get_kernel_params_base_ptr(pmeGpu);
kernelParamsPtr->atoms.nAtoms = nAtoms;
- const int alignment = pme_gpu_get_atom_data_alignment(pmeGpu);
- pmeGpu->nAtomsPadded = ((nAtoms + alignment - 1) / alignment) * alignment;
- const int nAtomsAlloc = c_usePadding ? pmeGpu->nAtomsPadded : nAtoms;
- const bool haveToRealloc =
- (pmeGpu->nAtomsAlloc < nAtomsAlloc); /* This check might be redundant, but is logical */
- pmeGpu->nAtomsAlloc = nAtomsAlloc;
+ const int block_size = pme_gpu_get_atom_data_block_size();
+ const int nAtomsNewPadded = ((nAtoms + block_size - 1) / block_size) * block_size;
+ const bool haveToRealloc = (pmeGpu->nAtomsAlloc < nAtomsNewPadded);
+ pmeGpu->nAtomsAlloc = nAtomsNewPadded;
#if GMX_DOUBLE
GMX_RELEASE_ASSERT(false, "Only single precision supported");
GMX_UNUSED_VALUE(charges);
#else
- pme_gpu_realloc_and_copy_input_coefficients(pmeGpu, reinterpret_cast<const float*>(charges));
+ int gridIndex = 0;
/* Could also be checked for haveToRealloc, but the copy always needs to be performed */
+ pme_gpu_realloc_and_copy_input_coefficients(pmeGpu, reinterpret_cast<const float*>(chargesA), gridIndex);
+ gridIndex++;
+ if (chargesB != nullptr)
+ {
+ pme_gpu_realloc_and_copy_input_coefficients(
+ pmeGpu, reinterpret_cast<const float*>(chargesB), gridIndex);
+ }
+ else
+ {
+ /* Fill the second set of coefficients with chargesA as well to be able to avoid
+ * conditionals in the GPU kernels */
+ /* FIXME: This should be avoided by making a separate templated version of the
+ * relevant kernel(s) (probably only pme_gather_kernel). That would require a
+ * reduction of the current number of templated parameters of that kernel. */
+ pme_gpu_realloc_and_copy_input_coefficients(
+ pmeGpu, reinterpret_cast<const float*>(chargesA), gridIndex);
+ }
#endif
if (haveToRealloc)
pme_gpu_realloc_spline_data(pmeGpu);
pme_gpu_realloc_grid_indices(pmeGpu);
}
+ pme_gpu_select_best_performing_pme_spreadgather_kernels(pmeGpu);
}
-void pme_gpu_3dfft(const PmeGpu* pmeGpu, gmx_fft_direction dir, int grid_index)
+/*! \internal \brief
+ * Returns raw timing event from the corresponding GpuRegionTimer (if timings are enabled).
+ * In CUDA result can be nullptr stub, per GpuRegionTimer implementation.
+ *
+ * \param[in] pmeGpu The PME GPU data structure.
+ * \param[in] pmeStageId The PME GPU stage gtPME_ index from the enum in src/gromacs/timing/gpu_timing.h
+ */
+static CommandEvent* pme_gpu_fetch_timing_event(const PmeGpu* pmeGpu, PmeStage pmeStageId)
{
- int timerId = (dir == GMX_FFT_REAL_TO_COMPLEX) ? gtPME_FFT_R2C : gtPME_FFT_C2R;
+ CommandEvent* timingEvent = nullptr;
+ if (pme_gpu_timings_enabled(pmeGpu))
+ {
+ GMX_ASSERT(pmeStageId < PmeStage::Count, "Wrong PME GPU timing event index");
+ timingEvent = pmeGpu->archSpecific->timingEvents[pmeStageId].fetchNextEvent();
+ }
+ return timingEvent;
+}
+
+void pme_gpu_3dfft(const PmeGpu* pmeGpu, gmx_fft_direction dir, const int grid_index)
+{
+ PmeStage timerId = (dir == GMX_FFT_REAL_TO_COMPLEX) ? PmeStage::FftTransformR2C
+ : PmeStage::FftTransformC2R;
pme_gpu_start_timing(pmeGpu, timerId);
pmeGpu->archSpecific->fftSetup[grid_index]->perform3dFft(
* Returns a pointer to appropriate spline and spread kernel based on the input bool values
*
* \param[in] pmeGpu The PME GPU structure.
- * \param[in] useOrderThreadsPerAtom bool controlling if we should use order or order*order threads per atom
+ * \param[in] threadsPerAtom Controls whether we should use order or order*order threads per atom
* \param[in] writeSplinesToGlobal bool controlling if we should write spline data to global memory
+ * \param[in] numGrids Number of grids to use. numGrids == 2 if Coulomb is perturbed.
*
* \return Pointer to CUDA kernel
*/
-static auto selectSplineAndSpreadKernelPtr(const PmeGpu* pmeGpu, bool useOrderThreadsPerAtom, bool writeSplinesToGlobal)
+static auto selectSplineAndSpreadKernelPtr(const PmeGpu* pmeGpu,
+ ThreadsPerAtom threadsPerAtom,
+ bool writeSplinesToGlobal,
+ const int numGrids)
{
PmeGpuProgramImpl::PmeKernelHandle kernelPtr = nullptr;
if (writeSplinesToGlobal)
{
- if (useOrderThreadsPerAtom)
+ if (threadsPerAtom == ThreadsPerAtom::Order)
{
- kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelWriteSplinesThPerAtom4;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelWriteSplinesThPerAtom4Dual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelWriteSplinesThPerAtom4Single;
+ }
}
else
{
- kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelWriteSplines;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelWriteSplinesDual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelWriteSplinesSingle;
+ }
}
}
else
{
- if (useOrderThreadsPerAtom)
+ if (threadsPerAtom == ThreadsPerAtom::Order)
{
- kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelThPerAtom4;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelThPerAtom4Dual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelThPerAtom4Single;
+ }
}
else
{
- kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernel;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelDual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelSingle;
+ }
}
}
* Returns a pointer to appropriate spline kernel based on the input bool values
*
* \param[in] pmeGpu The PME GPU structure.
- * \param[in] useOrderThreadsPerAtom bool controlling if we should use order or order*order threads per atom
+ * \param[in] threadsPerAtom Controls whether we should use order or order*order threads per atom
* \param[in] writeSplinesToGlobal bool controlling if we should write spline data to global memory
+ * \param[in] numGrids Number of grids to use. numGrids == 2 if Coulomb is perturbed.
*
* \return Pointer to CUDA kernel
*/
-static auto selectSplineKernelPtr(const PmeGpu* pmeGpu, bool useOrderThreadsPerAtom, bool gmx_unused writeSplinesToGlobal)
+static auto selectSplineKernelPtr(const PmeGpu* pmeGpu,
+ ThreadsPerAtom threadsPerAtom,
+ bool gmx_unused writeSplinesToGlobal,
+ const int numGrids)
{
PmeGpuProgramImpl::PmeKernelHandle kernelPtr = nullptr;
GMX_ASSERT(
writeSplinesToGlobal,
"Spline data should always be written to global memory when just calculating splines");
- if (useOrderThreadsPerAtom)
+ if (threadsPerAtom == ThreadsPerAtom::Order)
{
- kernelPtr = pmeGpu->programHandle_->impl_->splineKernelThPerAtom4;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineKernelThPerAtom4Dual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineKernelThPerAtom4Single;
+ }
}
else
{
- kernelPtr = pmeGpu->programHandle_->impl_->splineKernel;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineKernelDual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineKernelSingle;
+ }
}
return kernelPtr;
}
* Returns a pointer to appropriate spread kernel based on the input bool values
*
* \param[in] pmeGpu The PME GPU structure.
- * \param[in] useOrderThreadsPerAtom bool controlling if we should use order or order*order threads per atom
+ * \param[in] threadsPerAtom Controls whether we should use order or order*order threads per atom
* \param[in] writeSplinesToGlobal bool controlling if we should write spline data to global memory
+ * \param[in] numGrids Number of grids to use. numGrids == 2 if Coulomb is perturbed.
*
* \return Pointer to CUDA kernel
*/
-static auto selectSpreadKernelPtr(const PmeGpu* pmeGpu, bool useOrderThreadsPerAtom, bool writeSplinesToGlobal)
+static auto selectSpreadKernelPtr(const PmeGpu* pmeGpu,
+ ThreadsPerAtom threadsPerAtom,
+ bool writeSplinesToGlobal,
+ const int numGrids)
{
PmeGpuProgramImpl::PmeKernelHandle kernelPtr = nullptr;
if (writeSplinesToGlobal)
{
- if (useOrderThreadsPerAtom)
+ if (threadsPerAtom == ThreadsPerAtom::Order)
{
- kernelPtr = pmeGpu->programHandle_->impl_->spreadKernelThPerAtom4;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->spreadKernelThPerAtom4Dual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->spreadKernelThPerAtom4Single;
+ }
}
else
{
- kernelPtr = pmeGpu->programHandle_->impl_->spreadKernel;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->spreadKernelDual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->spreadKernelSingle;
+ }
}
}
else
{
/* if we are not saving the spline data we need to recalculate it
using the spline and spread Kernel */
- if (useOrderThreadsPerAtom)
+ if (threadsPerAtom == ThreadsPerAtom::Order)
{
- kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelThPerAtom4;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelThPerAtom4Dual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelThPerAtom4Single;
+ }
}
else
{
- kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernel;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelDual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->splineAndSpreadKernelSingle;
+ }
}
}
return kernelPtr;
}
-void pme_gpu_spread(const PmeGpu* pmeGpu,
- GpuEventSynchronizer* xReadyOnDevice,
- int gmx_unused gridIndex,
- real* h_grid,
- bool computeSplines,
- bool spreadCharges)
+void pme_gpu_spread(const PmeGpu* pmeGpu,
+ GpuEventSynchronizer* xReadyOnDevice,
+ real** h_grids,
+ bool computeSplines,
+ bool spreadCharges,
+ const real lambda,
+ const bool useGpuDirectComm,
+ gmx::PmeCoordinateReceiverGpu* pmeCoordinateReceiverGpu)
{
+ GMX_ASSERT(
+ pmeGpu->common->ngrids == 1 || pmeGpu->common->ngrids == 2,
+ "Only one (normal Coulomb PME) or two (FEP coulomb PME) PME grids can be used on GPU");
+
GMX_ASSERT(computeSplines || spreadCharges,
"PME spline/spread kernel has invalid input (nothing to do)");
- const auto* kernelParamsPtr = pmeGpu->kernelParams.get();
+ auto* kernelParamsPtr = pmeGpu->kernelParams.get();
GMX_ASSERT(kernelParamsPtr->atoms.nAtoms > 0, "No atom data in PME GPU spread");
const size_t blockSize = pmeGpu->programHandle_->impl_->spreadWorkGroupSize;
const int order = pmeGpu->common->pme_order;
GMX_ASSERT(order == c_pmeGpuOrder, "Only PME order 4 is implemented");
const bool writeGlobal = pmeGpu->settings.copyAllOutputs;
-#if GMX_GPU == GMX_GPU_OPENCL
- GMX_ASSERT(!c_useOrderThreadsPerAtom, "Only 16 threads per atom supported in OpenCL");
- GMX_ASSERT(!c_recalculateSplines, "Recalculating splines not supported in OpenCL");
-#endif
- const int atomsPerBlock = c_useOrderThreadsPerAtom ? blockSize / c_pmeSpreadGatherThreadsPerAtom4ThPerAtom
- : blockSize / c_pmeSpreadGatherThreadsPerAtom;
+ const int threadsPerAtom =
+ (pmeGpu->settings.threadsPerAtom == ThreadsPerAtom::Order ? order : order * order);
+ const bool recalculateSplines = pmeGpu->settings.recalculateSplines;
+
+ GMX_ASSERT(!GMX_GPU_OPENCL || pmeGpu->settings.threadsPerAtom == ThreadsPerAtom::OrderSquared,
+ "Only 16 threads per atom supported in OpenCL");
+ GMX_ASSERT(!GMX_GPU_OPENCL || !recalculateSplines,
+ "Recalculating splines not supported in OpenCL");
+
+ const int atomsPerBlock = blockSize / threadsPerAtom;
// TODO: pick smaller block size in runtime if needed
// (e.g. on 660 Ti where 50% occupancy is ~25% faster than 100% occupancy with RNAse (~17.8k atoms))
// TODO: test varying block sizes on modern arch-s as well
// TODO: also consider using cudaFuncSetCacheConfig() for preferring shared memory on older architectures
//(for spline data mostly)
- GMX_ASSERT(!c_usePadding || !(c_pmeAtomDataAlignment % atomsPerBlock),
+ GMX_ASSERT(!(c_pmeAtomDataBlockSize % atomsPerBlock),
"inconsistent atom data padding vs. spreading block size");
// Ensure that coordinates are ready on the device before launching spread;
- // only needed with CUDA on PP+PME ranks, not on separate PME ranks, in unit tests
- // nor in OpenCL as these cases use a single stream (hence xReadyOnDevice == nullptr).
- GMX_ASSERT(xReadyOnDevice != nullptr || (GMX_GPU != GMX_GPU_CUDA)
- || pmeGpu->common->isRankPmeOnly || pme_gpu_is_testing(pmeGpu),
+ // only needed on PP+PME ranks, not on separate PME ranks, in unit tests
+ // as these cases use a single stream (hence xReadyOnDevice == nullptr).
+ GMX_ASSERT(xReadyOnDevice != nullptr || pmeGpu->common->isRankPmeOnly
+ || pme_gpu_settings(pmeGpu).copyAllOutputs,
"Need a valid coordinate synchronizer on PP+PME ranks with CUDA.");
+
if (xReadyOnDevice)
{
- xReadyOnDevice->enqueueWaitEvent(pmeGpu->archSpecific->pmeStream);
+ xReadyOnDevice->enqueueWaitEvent(pmeGpu->archSpecific->pmeStream_);
}
- const int blockCount = pmeGpu->nAtomsPadded / atomsPerBlock;
+ const int blockCount = pmeGpu->nAtomsAlloc / atomsPerBlock;
auto dimGrid = pmeGpuCreateGrid(pmeGpu, blockCount);
+ if (pmeGpu->common->ngrids == 1)
+ {
+ kernelParamsPtr->current.scale = 1.0;
+ }
+ else
+ {
+ kernelParamsPtr->current.scale = 1.0 - lambda;
+ }
+
KernelLaunchConfig config;
config.blockSize[0] = order;
- config.blockSize[1] = c_useOrderThreadsPerAtom ? 1 : order;
+ config.blockSize[1] = (pmeGpu->settings.threadsPerAtom == ThreadsPerAtom::Order ? 1 : order);
config.blockSize[2] = atomsPerBlock;
config.gridSize[0] = dimGrid.first;
config.gridSize[1] = dimGrid.second;
- config.stream = pmeGpu->archSpecific->pmeStream;
- int timingId;
+ PmeStage timingId;
PmeGpuProgramImpl::PmeKernelHandle kernelPtr = nullptr;
+ const bool writeGlobalOrSaveSplines = writeGlobal || (!recalculateSplines);
if (computeSplines)
{
if (spreadCharges)
{
- timingId = gtPME_SPLINEANDSPREAD;
- kernelPtr = selectSplineAndSpreadKernelPtr(pmeGpu, c_useOrderThreadsPerAtom,
- writeGlobal || (!c_recalculateSplines));
+ timingId = PmeStage::SplineAndSpread;
+ kernelPtr = selectSplineAndSpreadKernelPtr(pmeGpu,
+ pmeGpu->settings.threadsPerAtom,
+ writeGlobalOrSaveSplines,
+ pmeGpu->common->ngrids);
}
else
{
- timingId = gtPME_SPLINE;
- kernelPtr = selectSplineKernelPtr(pmeGpu, c_useOrderThreadsPerAtom,
- writeGlobal || (!c_recalculateSplines));
+ timingId = PmeStage::Spline;
+ kernelPtr = selectSplineKernelPtr(pmeGpu,
+ pmeGpu->settings.threadsPerAtom,
+ writeGlobalOrSaveSplines,
+ pmeGpu->common->ngrids);
}
}
else
{
- timingId = gtPME_SPREAD;
- kernelPtr = selectSpreadKernelPtr(pmeGpu, c_useOrderThreadsPerAtom,
- writeGlobal || (!c_recalculateSplines));
+ timingId = PmeStage::Spread;
+ kernelPtr = selectSpreadKernelPtr(
+ pmeGpu, pmeGpu->settings.threadsPerAtom, writeGlobalOrSaveSplines, pmeGpu->common->ngrids);
}
pme_gpu_start_timing(pmeGpu, timingId);
auto* timingEvent = pme_gpu_fetch_timing_event(pmeGpu, timingId);
+
+ kernelParamsPtr->usePipeline = char(computeSplines && spreadCharges && useGpuDirectComm
+ && (pmeCoordinateReceiverGpu->ppCommNumSenderRanks() > 1)
+ && !writeGlobalOrSaveSplines);
+ if (kernelParamsPtr->usePipeline != 0)
+ {
+ int numStagesInPipeline = pmeCoordinateReceiverGpu->ppCommNumSenderRanks();
+
+ for (int i = 0; i < numStagesInPipeline; i++)
+ {
+ int senderRank;
+ if (useGpuDirectComm)
+ {
+ senderRank = pmeCoordinateReceiverGpu->synchronizeOnCoordinatesFromPpRank(
+ i, *(pmeCoordinateReceiverGpu->ppCommStream(i)));
+ }
+ else
+ {
+ senderRank = i;
+ }
+
+ // set kernel configuration options specific to this stage of the pipeline
+ std::tie(kernelParamsPtr->pipelineAtomStart, kernelParamsPtr->pipelineAtomEnd) =
+ pmeCoordinateReceiverGpu->ppCommAtomRange(senderRank);
+ const int blockCount = static_cast<int>(std::ceil(
+ static_cast<float>(kernelParamsPtr->pipelineAtomEnd - kernelParamsPtr->pipelineAtomStart)
+ / atomsPerBlock));
+ auto dimGrid = pmeGpuCreateGrid(pmeGpu, blockCount);
+ config.gridSize[0] = dimGrid.first;
+ config.gridSize[1] = dimGrid.second;
+ DeviceStream* launchStream = pmeCoordinateReceiverGpu->ppCommStream(senderRank);
+
+
#if c_canEmbedBuffers
- const auto kernelArgs = prepareGpuKernelArguments(kernelPtr, config, kernelParamsPtr);
+ const auto kernelArgs = prepareGpuKernelArguments(kernelPtr, config, kernelParamsPtr);
#else
- const auto kernelArgs = prepareGpuKernelArguments(
- kernelPtr, config, kernelParamsPtr, &kernelParamsPtr->atoms.d_theta,
- &kernelParamsPtr->atoms.d_dtheta, &kernelParamsPtr->atoms.d_gridlineIndices,
- &kernelParamsPtr->grid.d_realGrid, &kernelParamsPtr->grid.d_fractShiftsTable,
- &kernelParamsPtr->grid.d_gridlineIndicesTable, &kernelParamsPtr->atoms.d_coefficients,
- &kernelParamsPtr->atoms.d_coordinates);
+ const auto kernelArgs =
+ prepareGpuKernelArguments(kernelPtr,
+ config,
+ kernelParamsPtr,
+ &kernelParamsPtr->atoms.d_theta,
+ &kernelParamsPtr->atoms.d_dtheta,
+ &kernelParamsPtr->atoms.d_gridlineIndices,
+ &kernelParamsPtr->grid.d_realGrid[FEP_STATE_A],
+ &kernelParamsPtr->grid.d_realGrid[FEP_STATE_B],
+ &kernelParamsPtr->grid.d_fractShiftsTable,
+ &kernelParamsPtr->grid.d_gridlineIndicesTable,
+ &kernelParamsPtr->atoms.d_coefficients[FEP_STATE_A],
+ &kernelParamsPtr->atoms.d_coefficients[FEP_STATE_B],
+ &kernelParamsPtr->atoms.d_coordinates);
#endif
- launchGpuKernel(kernelPtr, config, timingEvent, "PME spline/spread", kernelArgs);
+ launchGpuKernel(kernelPtr, config, *launchStream, timingEvent, "PME spline/spread", kernelArgs);
+ }
+ // Set dependencies for PME stream on all pipeline streams
+ for (int i = 0; i < pmeCoordinateReceiverGpu->ppCommNumSenderRanks(); i++)
+ {
+ GpuEventSynchronizer event;
+ event.markEvent(*(pmeCoordinateReceiverGpu->ppCommStream(i)));
+ event.enqueueWaitEvent(pmeGpu->archSpecific->pmeStream_);
+ }
+ }
+ else // pipelining is not in use
+ {
+ if (useGpuDirectComm) // Sync all PME-PP communications to PME stream
+ {
+ pmeCoordinateReceiverGpu->synchronizeOnCoordinatesFromAllPpRanks(pmeGpu->archSpecific->pmeStream_);
+ }
+
+#if c_canEmbedBuffers
+ const auto kernelArgs = prepareGpuKernelArguments(kernelPtr, config, kernelParamsPtr);
+#else
+ const auto kernelArgs =
+ prepareGpuKernelArguments(kernelPtr,
+ config,
+ kernelParamsPtr,
+ &kernelParamsPtr->atoms.d_theta,
+ &kernelParamsPtr->atoms.d_dtheta,
+ &kernelParamsPtr->atoms.d_gridlineIndices,
+ &kernelParamsPtr->grid.d_realGrid[FEP_STATE_A],
+ &kernelParamsPtr->grid.d_realGrid[FEP_STATE_B],
+ &kernelParamsPtr->grid.d_fractShiftsTable,
+ &kernelParamsPtr->grid.d_gridlineIndicesTable,
+ &kernelParamsPtr->atoms.d_coefficients[FEP_STATE_A],
+ &kernelParamsPtr->atoms.d_coefficients[FEP_STATE_B],
+ &kernelParamsPtr->atoms.d_coordinates);
+#endif
+
+ launchGpuKernel(kernelPtr,
+ config,
+ pmeGpu->archSpecific->pmeStream_,
+ timingEvent,
+ "PME spline/spread",
+ kernelArgs);
+ }
+
pme_gpu_stop_timing(pmeGpu, timingId);
- const bool copyBackGrid =
- spreadCharges && (pme_gpu_is_testing(pmeGpu) || !pme_gpu_performs_FFT(pmeGpu));
+ const auto& settings = pmeGpu->settings;
+ const bool copyBackGrid = spreadCharges && (!settings.performGPUFFT || settings.copyAllOutputs);
if (copyBackGrid)
{
- pme_gpu_copy_output_spread_grid(pmeGpu, h_grid);
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ float* h_grid = h_grids[gridIndex];
+ pme_gpu_copy_output_spread_grid(pmeGpu, h_grid, gridIndex);
+ }
}
const bool copyBackAtomData =
- computeSplines && (pme_gpu_is_testing(pmeGpu) || !pme_gpu_performs_gather(pmeGpu));
+ computeSplines && (!settings.performGPUGather || settings.copyAllOutputs);
if (copyBackAtomData)
{
pme_gpu_copy_output_spread_atom_data(pmeGpu);
}
}
-void pme_gpu_solve(const PmeGpu* pmeGpu, t_complex* h_grid, GridOrdering gridOrdering, bool computeEnergyAndVirial)
+void pme_gpu_solve(const PmeGpu* pmeGpu,
+ const int gridIndex,
+ t_complex* h_grid,
+ GridOrdering gridOrdering,
+ bool computeEnergyAndVirial)
{
- const bool copyInputAndOutputGrid = pme_gpu_is_testing(pmeGpu) || !pme_gpu_performs_FFT(pmeGpu);
+ GMX_ASSERT(
+ pmeGpu->common->ngrids == 1 || pmeGpu->common->ngrids == 2,
+ "Only one (normal Coulomb PME) or two (FEP coulomb PME) PME grids can be used on GPU");
+ GMX_ASSERT(gridIndex < pmeGpu->common->ngrids,
+ "Invalid combination of gridIndex and number of grids");
+
+ const auto& settings = pmeGpu->settings;
+ const bool copyInputAndOutputGrid = !settings.performGPUFFT || settings.copyAllOutputs;
auto* kernelParamsPtr = pmeGpu->kernelParams.get();
float* h_gridFloat = reinterpret_cast<float*>(h_grid);
if (copyInputAndOutputGrid)
{
- copyToDeviceBuffer(&kernelParamsPtr->grid.d_fourierGrid, h_gridFloat, 0,
- pmeGpu->archSpecific->complexGridSize, pmeGpu->archSpecific->pmeStream,
- pmeGpu->settings.transferKind, nullptr);
+ copyToDeviceBuffer(&kernelParamsPtr->grid.d_fourierGrid[gridIndex],
+ h_gridFloat,
+ 0,
+ pmeGpu->archSpecific->complexGridSize[gridIndex],
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
}
int majorDim = -1, middleDim = -1, minorDim = -1;
{
cellsPerBlock = (gridLineSize + blocksPerGridLine - 1) / blocksPerGridLine;
}
- const int warpSize = pmeGpu->programHandle_->impl_->warpSize;
+ const int warpSize = pmeGpu->programHandle_->warpSize();
const int blockSize = (cellsPerBlock + warpSize - 1) / warpSize * warpSize;
- static_assert(GMX_GPU != GMX_GPU_CUDA || c_solveMaxWarpsPerBlock / 2 >= 4,
+ static_assert(!GMX_GPU_CUDA || c_solveMaxWarpsPerBlock / 2 >= 4,
"The CUDA solve energy kernels needs at least 4 warps. "
"Here we launch at least half of the max warps.");
config.gridSize[1] = (pmeGpu->kernelParams->grid.complexGridSize[middleDim] + gridLinesPerBlock - 1)
/ gridLinesPerBlock;
config.gridSize[2] = pmeGpu->kernelParams->grid.complexGridSize[majorDim];
- config.stream = pmeGpu->archSpecific->pmeStream;
- int timingId = gtPME_SOLVE;
+ PmeStage timingId = PmeStage::Solve;
PmeGpuProgramImpl::PmeKernelHandle kernelPtr = nullptr;
if (gridOrdering == GridOrdering::YZX)
{
- kernelPtr = computeEnergyAndVirial ? pmeGpu->programHandle_->impl_->solveYZXEnergyKernel
- : pmeGpu->programHandle_->impl_->solveYZXKernel;
+ if (gridIndex == 0)
+ {
+ kernelPtr = computeEnergyAndVirial ? pmeGpu->programHandle_->impl_->solveYZXEnergyKernelA
+ : pmeGpu->programHandle_->impl_->solveYZXKernelA;
+ }
+ else
+ {
+ kernelPtr = computeEnergyAndVirial ? pmeGpu->programHandle_->impl_->solveYZXEnergyKernelB
+ : pmeGpu->programHandle_->impl_->solveYZXKernelB;
+ }
}
else if (gridOrdering == GridOrdering::XYZ)
{
- kernelPtr = computeEnergyAndVirial ? pmeGpu->programHandle_->impl_->solveXYZEnergyKernel
- : pmeGpu->programHandle_->impl_->solveXYZKernel;
+ if (gridIndex == 0)
+ {
+ kernelPtr = computeEnergyAndVirial ? pmeGpu->programHandle_->impl_->solveXYZEnergyKernelA
+ : pmeGpu->programHandle_->impl_->solveXYZKernelA;
+ }
+ else
+ {
+ kernelPtr = computeEnergyAndVirial ? pmeGpu->programHandle_->impl_->solveXYZEnergyKernelB
+ : pmeGpu->programHandle_->impl_->solveXYZKernelB;
+ }
}
pme_gpu_start_timing(pmeGpu, timingId);
#if c_canEmbedBuffers
const auto kernelArgs = prepareGpuKernelArguments(kernelPtr, config, kernelParamsPtr);
#else
- const auto kernelArgs = prepareGpuKernelArguments(
- kernelPtr, config, kernelParamsPtr, &kernelParamsPtr->grid.d_splineModuli,
- &kernelParamsPtr->constants.d_virialAndEnergy, &kernelParamsPtr->grid.d_fourierGrid);
+ const auto kernelArgs =
+ prepareGpuKernelArguments(kernelPtr,
+ config,
+ kernelParamsPtr,
+ &kernelParamsPtr->grid.d_splineModuli[gridIndex],
+ &kernelParamsPtr->constants.d_virialAndEnergy[gridIndex],
+ &kernelParamsPtr->grid.d_fourierGrid[gridIndex]);
#endif
- launchGpuKernel(kernelPtr, config, timingEvent, "PME solve", kernelArgs);
+ launchGpuKernel(kernelPtr, config, pmeGpu->archSpecific->pmeStream_, timingEvent, "PME solve", kernelArgs);
pme_gpu_stop_timing(pmeGpu, timingId);
if (computeEnergyAndVirial)
{
- copyFromDeviceBuffer(pmeGpu->staging.h_virialAndEnergy,
- &kernelParamsPtr->constants.d_virialAndEnergy, 0, c_virialAndEnergyCount,
- pmeGpu->archSpecific->pmeStream, pmeGpu->settings.transferKind, nullptr);
+ copyFromDeviceBuffer(pmeGpu->staging.h_virialAndEnergy[gridIndex],
+ &kernelParamsPtr->constants.d_virialAndEnergy[gridIndex],
+ 0,
+ c_virialAndEnergyCount,
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
}
if (copyInputAndOutputGrid)
{
- copyFromDeviceBuffer(h_gridFloat, &kernelParamsPtr->grid.d_fourierGrid, 0,
- pmeGpu->archSpecific->complexGridSize, pmeGpu->archSpecific->pmeStream,
- pmeGpu->settings.transferKind, nullptr);
+ copyFromDeviceBuffer(h_gridFloat,
+ &kernelParamsPtr->grid.d_fourierGrid[gridIndex],
+ 0,
+ pmeGpu->archSpecific->complexGridSize[gridIndex],
+ pmeGpu->archSpecific->pmeStream_,
+ pmeGpu->settings.transferKind,
+ nullptr);
}
}
* Returns a pointer to appropriate gather kernel based on the inputvalues
*
* \param[in] pmeGpu The PME GPU structure.
- * \param[in] useOrderThreadsPerAtom bool controlling if we should use order or order*order threads per atom
+ * \param[in] threadsPerAtom Controls whether we should use order or order*order threads per atom
* \param[in] readSplinesFromGlobal bool controlling if we should write spline data to global memory
- * \param[in] forceTreatment Controls if the forces from the gather should increment or replace the input forces.
+ * \param[in] numGrids Number of grids to use. numGrids == 2 if Coulomb is perturbed.
*
* \return Pointer to CUDA kernel
*/
-inline auto selectGatherKernelPtr(const PmeGpu* pmeGpu,
- bool useOrderThreadsPerAtom,
- bool readSplinesFromGlobal,
- PmeForceOutputHandling forceTreatment)
+inline auto selectGatherKernelPtr(const PmeGpu* pmeGpu,
+ ThreadsPerAtom threadsPerAtom,
+ bool readSplinesFromGlobal,
+ const int numGrids)
{
PmeGpuProgramImpl::PmeKernelHandle kernelPtr = nullptr;
if (readSplinesFromGlobal)
{
- if (useOrderThreadsPerAtom)
+ if (threadsPerAtom == ThreadsPerAtom::Order)
{
- kernelPtr = (forceTreatment == PmeForceOutputHandling::Set)
- ? pmeGpu->programHandle_->impl_->gatherKernelReadSplinesThPerAtom4
- : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernelReadSplinesThPerAtom4;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelReadSplinesThPerAtom4Dual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelReadSplinesThPerAtom4Single;
+ }
}
else
{
- kernelPtr = (forceTreatment == PmeForceOutputHandling::Set)
- ? pmeGpu->programHandle_->impl_->gatherKernelReadSplines
- : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernelReadSplines;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelReadSplinesDual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelReadSplinesSingle;
+ }
}
}
else
{
- if (useOrderThreadsPerAtom)
+ if (threadsPerAtom == ThreadsPerAtom::Order)
{
- kernelPtr = (forceTreatment == PmeForceOutputHandling::Set)
- ? pmeGpu->programHandle_->impl_->gatherKernelThPerAtom4
- : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernelThPerAtom4;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelThPerAtom4Dual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelThPerAtom4Single;
+ }
}
else
{
- kernelPtr = (forceTreatment == PmeForceOutputHandling::Set)
- ? pmeGpu->programHandle_->impl_->gatherKernel
- : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernel;
+ if (numGrids == 2)
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelDual;
+ }
+ else
+ {
+ kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelSingle;
+ }
}
}
return kernelPtr;
}
-
-void pme_gpu_gather(PmeGpu* pmeGpu, PmeForceOutputHandling forceTreatment, const float* h_grid)
+void pme_gpu_gather(PmeGpu* pmeGpu, real** h_grids, const float lambda)
{
- /* Copying the input CPU forces for reduction */
- if (forceTreatment != PmeForceOutputHandling::Set)
- {
- pme_gpu_copy_input_forces(pmeGpu);
- }
+ GMX_ASSERT(
+ pmeGpu->common->ngrids == 1 || pmeGpu->common->ngrids == 2,
+ "Only one (normal Coulomb PME) or two (FEP coulomb PME) PME grids can be used on GPU");
+
+ const auto& settings = pmeGpu->settings;
- if (!pme_gpu_performs_FFT(pmeGpu) || pme_gpu_is_testing(pmeGpu))
+ if (!settings.performGPUFFT || settings.copyAllOutputs)
{
- pme_gpu_copy_input_gather_grid(pmeGpu, const_cast<float*>(h_grid));
+ for (int gridIndex = 0; gridIndex < pmeGpu->common->ngrids; gridIndex++)
+ {
+ float* h_grid = const_cast<float*>(h_grids[gridIndex]);
+ pme_gpu_copy_input_gather_grid(pmeGpu, h_grid, gridIndex);
+ }
}
- if (pme_gpu_is_testing(pmeGpu))
+ if (settings.copyAllOutputs)
{
pme_gpu_copy_input_gather_atom_data(pmeGpu);
}
/* Set if we have unit tests */
const bool readGlobal = pmeGpu->settings.copyAllOutputs;
const size_t blockSize = pmeGpu->programHandle_->impl_->gatherWorkGroupSize;
-#if GMX_GPU == GMX_GPU_OPENCL
- GMX_ASSERT(!c_useOrderThreadsPerAtom, "Only 16 threads per atom supported in OpenCL");
- GMX_ASSERT(!c_recalculateSplines, "Recalculating splines not supported in OpenCL");
-#endif
- const int atomsPerBlock = c_useOrderThreadsPerAtom ? blockSize / c_pmeSpreadGatherThreadsPerAtom4ThPerAtom
- : blockSize / c_pmeSpreadGatherThreadsPerAtom;
+ const int order = pmeGpu->common->pme_order;
+ GMX_ASSERT(order == c_pmeGpuOrder, "Only PME order 4 is implemented");
+ const int threadsPerAtom =
+ (pmeGpu->settings.threadsPerAtom == ThreadsPerAtom::Order ? order : order * order);
+ const bool recalculateSplines = pmeGpu->settings.recalculateSplines;
+
+ GMX_ASSERT(!GMX_GPU_OPENCL || pmeGpu->settings.threadsPerAtom == ThreadsPerAtom::OrderSquared,
+ "Only 16 threads per atom supported in OpenCL");
+ GMX_ASSERT(!GMX_GPU_OPENCL || !recalculateSplines,
+ "Recalculating splines not supported in OpenCL");
+
+ const int atomsPerBlock = blockSize / threadsPerAtom;
- GMX_ASSERT(!c_usePadding || !(c_pmeAtomDataAlignment % atomsPerBlock),
+ GMX_ASSERT(!(c_pmeAtomDataBlockSize % atomsPerBlock),
"inconsistent atom data padding vs. gathering block size");
- const int blockCount = pmeGpu->nAtomsPadded / atomsPerBlock;
+ const int blockCount = pmeGpu->nAtomsAlloc / atomsPerBlock;
auto dimGrid = pmeGpuCreateGrid(pmeGpu, blockCount);
- const int order = pmeGpu->common->pme_order;
- GMX_ASSERT(order == c_pmeGpuOrder, "Only PME order 4 is implemented");
-
KernelLaunchConfig config;
config.blockSize[0] = order;
- config.blockSize[1] = c_useOrderThreadsPerAtom ? 1 : order;
+ config.blockSize[1] = (pmeGpu->settings.threadsPerAtom == ThreadsPerAtom::Order ? 1 : order);
config.blockSize[2] = atomsPerBlock;
config.gridSize[0] = dimGrid.first;
config.gridSize[1] = dimGrid.second;
- config.stream = pmeGpu->archSpecific->pmeStream;
// TODO test different cache configs
- int timingId = gtPME_GATHER;
- PmeGpuProgramImpl::PmeKernelHandle kernelPtr = selectGatherKernelPtr(
- pmeGpu, c_useOrderThreadsPerAtom, readGlobal || (!c_recalculateSplines), forceTreatment);
+ PmeStage timingId = PmeStage::Gather;
+ PmeGpuProgramImpl::PmeKernelHandle kernelPtr =
+ selectGatherKernelPtr(pmeGpu,
+ pmeGpu->settings.threadsPerAtom,
+ readGlobal || (!recalculateSplines),
+ pmeGpu->common->ngrids);
// TODO design kernel selection getters and make PmeGpu a friend of PmeGpuProgramImpl
pme_gpu_start_timing(pmeGpu, timingId);
- auto* timingEvent = pme_gpu_fetch_timing_event(pmeGpu, timingId);
- const auto* kernelParamsPtr = pmeGpu->kernelParams.get();
+ auto* timingEvent = pme_gpu_fetch_timing_event(pmeGpu, timingId);
+ auto* kernelParamsPtr = pmeGpu->kernelParams.get();
+ if (pmeGpu->common->ngrids == 1)
+ {
+ kernelParamsPtr->current.scale = 1.0;
+ }
+ else
+ {
+ kernelParamsPtr->current.scale = 1.0 - lambda;
+ }
+
#if c_canEmbedBuffers
const auto kernelArgs = prepareGpuKernelArguments(kernelPtr, config, kernelParamsPtr);
#else
- const auto kernelArgs = prepareGpuKernelArguments(
- kernelPtr, config, kernelParamsPtr, &kernelParamsPtr->atoms.d_coefficients,
- &kernelParamsPtr->grid.d_realGrid, &kernelParamsPtr->atoms.d_theta,
- &kernelParamsPtr->atoms.d_dtheta, &kernelParamsPtr->atoms.d_gridlineIndices,
- &kernelParamsPtr->atoms.d_forces);
+ const auto kernelArgs =
+ prepareGpuKernelArguments(kernelPtr,
+ config,
+ kernelParamsPtr,
+ &kernelParamsPtr->atoms.d_coefficients[FEP_STATE_A],
+ &kernelParamsPtr->atoms.d_coefficients[FEP_STATE_B],
+ &kernelParamsPtr->grid.d_realGrid[FEP_STATE_A],
+ &kernelParamsPtr->grid.d_realGrid[FEP_STATE_B],
+ &kernelParamsPtr->atoms.d_theta,
+ &kernelParamsPtr->atoms.d_dtheta,
+ &kernelParamsPtr->atoms.d_gridlineIndices,
+ &kernelParamsPtr->atoms.d_forces);
#endif
- launchGpuKernel(kernelPtr, config, timingEvent, "PME gather", kernelArgs);
+ launchGpuKernel(kernelPtr, config, pmeGpu->archSpecific->pmeStream_, timingEvent, "PME gather", kernelArgs);
pme_gpu_stop_timing(pmeGpu, timingId);
if (pmeGpu->settings.useGpuForceReduction)
{
- pmeGpu->archSpecific->pmeForcesReady.markEvent(pmeGpu->archSpecific->pmeStream);
+ pmeGpu->archSpecific->pmeForcesReady.markEvent(pmeGpu->archSpecific->pmeStream_);
}
else
{
}
}
-DeviceBuffer<float> pme_gpu_get_kernelparam_coordinates(const PmeGpu* pmeGpu)
-{
- GMX_ASSERT(pmeGpu && pmeGpu->kernelParams,
- "PME GPU device buffer was requested in non-GPU build or before the GPU PME was "
- "initialized.");
-
- return pmeGpu->kernelParams->atoms.d_coordinates;
-}
-
-void* pme_gpu_get_kernelparam_forces(const PmeGpu* pmeGpu)
+DeviceBuffer<gmx::RVec> pme_gpu_get_kernelparam_forces(const PmeGpu* pmeGpu)
{
if (pmeGpu && pmeGpu->kernelParams)
{
}
else
{
- return nullptr;
+ return DeviceBuffer<gmx::RVec>{};
}
}
-/*! \brief Check the validity of the device buffer.
- *
- * Checks if the buffer is not nullptr and, when possible, if it is big enough.
- *
- * \todo Split and move this function to gpu_utils.
- *
- * \param[in] buffer Device buffer to be checked.
- * \param[in] requiredSize Number of elements that the buffer will have to accommodate.
- *
- * \returns If the device buffer can be set.
- */
-template<typename T>
-static bool checkDeviceBuffer(gmx_unused DeviceBuffer<T> buffer, gmx_unused int requiredSize)
-{
-#if GMX_GPU == GMX_GPU_CUDA
- GMX_ASSERT(buffer != nullptr, "The device pointer is nullptr");
- return buffer != nullptr;
-#elif GMX_GPU == GMX_GPU_OPENCL
- size_t size;
- int retval = clGetMemObjectInfo(buffer, CL_MEM_SIZE, sizeof(size), &size, nullptr);
- GMX_ASSERT(retval == CL_SUCCESS,
- gmx::formatString("clGetMemObjectInfo failed with error code #%d", retval).c_str());
- GMX_ASSERT(static_cast<int>(size) >= requiredSize,
- "Number of atoms in device buffer is smaller then required size.");
- return retval == CL_SUCCESS && static_cast<int>(size) >= requiredSize;
-#elif GMX_GPU == GMX_GPU_NONE
- GMX_ASSERT(false, "Setter for device-side coordinates was called in non-GPU build.");
- return false;
-#endif
-}
-
-void pme_gpu_set_kernelparam_coordinates(const PmeGpu* pmeGpu, DeviceBuffer<float> d_x)
+void pme_gpu_set_kernelparam_coordinates(const PmeGpu* pmeGpu, DeviceBuffer<gmx::RVec> d_x)
{
GMX_ASSERT(pmeGpu && pmeGpu->kernelParams,
"PME GPU device buffer can not be set in non-GPU builds or before the GPU PME was "
pmeGpu->kernelParams->atoms.d_coordinates = d_x;
}
-void* pme_gpu_get_stream(const PmeGpu* pmeGpu)
-{
- if (pmeGpu)
- {
- return static_cast<void*>(&pmeGpu->archSpecific->pmeStream);
- }
- else
- {
- return nullptr;
- }
-}
-
-void* pme_gpu_get_context(const PmeGpu* pmeGpu)
-{
- if (pmeGpu)
- {
- return static_cast<void*>(&pmeGpu->archSpecific->context);
- }
- else
- {
- return nullptr;
- }
-}
-
GpuEventSynchronizer* pme_gpu_get_forces_ready_synchronizer(const PmeGpu* pmeGpu)
{
if (pmeGpu && pmeGpu->kernelParams)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff