src/gromacs/fft/gpu_3dfft.cu

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35
  36 /*! \internal \file
  37  *  \brief Implements GPU 3D FFT routines for CUDA.
  38  *
  39  *  \author Aleksei Iupinov <a.yupinov@gmail.com>
  40  *  \author Mark Abraham <mark.j.abraham@gmail.com>
  41  *  \ingroup module_fft
  42  */
  43
  44 #include "gmxpre.h"
  45
  46 #include "gpu_3dfft.h"
  47
  48 #include <cufft.h>
  49
  50 #include "gromacs/gpu_utils/device_stream.h"
  51 #include "gromacs/utility/fatalerror.h"
  52 #include "gromacs/utility/gmxassert.h"
  53
  54 namespace gmx
  55 {
  56
  57 class Gpu3dFft::Impl
  58 {
  59 public:
  60     Impl(ivec                 realGridSize,
  61          ivec                 realGridSizePadded,
  62          ivec                 complexGridSizePadded,
  63          bool                 useDecomposition,
  64          bool                 performOutOfPlaceFFT,
  65          const DeviceContext& context,
  66          const DeviceStream&  pmeStream,
  67          DeviceBuffer<float>  realGrid,
  68          DeviceBuffer<float>  complexGrid);
  69     ~Impl();
  70
  71     cufftHandle   planR2C_;
  72     cufftHandle   planC2R_;
  73     cufftReal*    realGrid_;
  74     cufftComplex* complexGrid_;
  75 };
  76
  77 static void handleCufftError(cufftResult_t status, const char* msg)
  78 {
  79     if (status != CUFFT_SUCCESS)
  80     {
  81         gmx_fatal(FARGS, "%s (error code %d)\n", msg, status);
  82     }
  83 }
  84
  85 Gpu3dFft::Impl::Impl(ivec       realGridSize,
  86                      ivec       realGridSizePadded,
  87                      ivec       complexGridSizePadded,
  88                      const bool useDecomposition,
  89                      const bool /*performOutOfPlaceFFT*/,
  90                      const DeviceContext& /*context*/,
  91                      const DeviceStream& pmeStream,
  92                      DeviceBuffer<float> realGrid,
  93                      DeviceBuffer<float> complexGrid) :
  94     realGrid_(reinterpret_cast<cufftReal*>(realGrid)),
  95     complexGrid_(reinterpret_cast<cufftComplex*>(complexGrid))
  96 {
  97     GMX_RELEASE_ASSERT(!useDecomposition, "FFT decomposition not implemented");
  98
  99     const int complexGridSizePaddedTotal =
 100             complexGridSizePadded[XX] * complexGridSizePadded[YY] * complexGridSizePadded[ZZ];
 101     const int realGridSizePaddedTotal =
 102             realGridSizePadded[XX] * realGridSizePadded[YY] * realGridSizePadded[ZZ];
 103
 104     GMX_RELEASE_ASSERT(realGrid_, "Bad (null) input real-space grid");
 105     GMX_RELEASE_ASSERT(complexGrid_, "Bad (null) input complex grid");
 106
 107     cufftResult_t result;
 108     /* Commented code for a simple 3D grid with no padding */
 109     /*
 110        result = cufftPlan3d(&planR2C_, realGridSize[XX], realGridSize[YY], realGridSize[ZZ],
 111        CUFFT_R2C); handleCufftError(result, "cufftPlan3d R2C plan failure");
 112
 113        result = cufftPlan3d(&planC2R_, realGridSize[XX], realGridSize[YY], realGridSize[ZZ],
 114        CUFFT_C2R); handleCufftError(result, "cufftPlan3d C2R plan failure");
 115      */
 116
 117     const int rank = 3, batch = 1;
 118     result = cufftPlanMany(&planR2C_,
 119                            rank,
 120                            realGridSize,
 121                            realGridSizePadded,
 122                            1,
 123                            realGridSizePaddedTotal,
 124                            complexGridSizePadded,
 125                            1,
 126                            complexGridSizePaddedTotal,
 127                            CUFFT_R2C,
 128                            batch);
 129     handleCufftError(result, "cufftPlanMany R2C plan failure");
 130
 131     result = cufftPlanMany(&planC2R_,
 132                            rank,
 133                            realGridSize,
 134                            complexGridSizePadded,
 135                            1,
 136                            complexGridSizePaddedTotal,
 137                            realGridSizePadded,
 138                            1,
 139                            realGridSizePaddedTotal,
 140                            CUFFT_C2R,
 141                            batch);
 142     handleCufftError(result, "cufftPlanMany C2R plan failure");
 143
 144     cudaStream_t stream = pmeStream.stream();
 145     GMX_RELEASE_ASSERT(stream, "Can not use the default CUDA stream for PME cuFFT");
 146
 147     result = cufftSetStream(planR2C_, stream);
 148     handleCufftError(result, "cufftSetStream R2C failure");
 149
 150     result = cufftSetStream(planC2R_, stream);
 151     handleCufftError(result, "cufftSetStream C2R failure");
 152 }
 153
 154 Gpu3dFft::Impl::~Impl()
 155 {
 156     cufftResult_t result;
 157     result = cufftDestroy(planR2C_);
 158     handleCufftError(result, "cufftDestroy R2C failure");
 159     result = cufftDestroy(planC2R_);
 160     handleCufftError(result, "cufftDestroy C2R failure");
 161 }
 162
 163 void Gpu3dFft::perform3dFft(gmx_fft_direction dir, CommandEvent* /*timingEvent*/)
 164 {
 165     cufftResult_t result;
 166     if (dir == GMX_FFT_REAL_TO_COMPLEX)
 167     {
 168         result = cufftExecR2C(impl_->planR2C_, impl_->realGrid_, impl_->complexGrid_);
 169         handleCufftError(result, "cuFFT R2C execution failure");
 170     }
 171     else
 172     {
 173         result = cufftExecC2R(impl_->planC2R_, impl_->complexGrid_, impl_->realGrid_);
 174         handleCufftError(result, "cuFFT C2R execution failure");
 175     }
 176 }
 177
 178 Gpu3dFft::Gpu3dFft(ivec                 realGridSize,
 179                    ivec                 realGridSizePadded,
 180                    ivec                 complexGridSizePadded,
 181                    const bool           useDecomposition,
 182                    const bool           performOutOfPlaceFFT,
 183                    const DeviceContext& context,
 184                    const DeviceStream&  pmeStream,
 185                    DeviceBuffer<float>  realGrid,
 186                    DeviceBuffer<float>  complexGrid) :
 187     impl_(std::make_unique<Impl>(realGridSize,
 188                                  realGridSizePadded,
 189                                  complexGridSizePadded,
 190                                  useDecomposition,
 191                                  performOutOfPlaceFFT,
 192                                  context,
 193                                  pmeStream,
 194                                  realGrid,
 195                                  complexGrid))
 196 {
 197 }
 198
 199 Gpu3dFft::~Gpu3dFft() = default;
 200
 201 } // namespace gmx