2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 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.
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.
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.
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.
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.
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.
37 * \brief Implements stub GPU 3D FFT routines for CPU-only builds
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \author Gaurav Garg <gaugarg@nvidia.com>
46 #include "gpu_3dfft.h"
47 #include "gpu_3dfft_impl.h"
50 # include "gpu_3dfft_cufft.h"
52 # include "gpu_3dfft_ocl.h"
54 # include "gpu_3dfft_sycl.h"
58 # include "gpu_3dfft_heffte.h"
61 #include "gromacs/utility/arrayref.h"
62 #include "gromacs/utility/exceptions.h"
67 // [[noreturn]] attributes must be added in the common headers, so it's easier to silence the warning here
69 # pragma clang diagnostic push
70 # pragma clang diagnostic ignored "-Wmissing-noreturn"
73 #if (GMX_GPU_CUDA || GMX_GPU_OPENCL || GMX_GPU_SYCL)
75 Gpu3dFft::Gpu3dFft(FftBackend backend,
78 ArrayRef<const int> gridSizesInXForEachRank,
79 ArrayRef<const int> gridSizesInYForEachRank,
81 bool performOutOfPlaceFFT,
82 const DeviceContext& context,
83 const DeviceStream& pmeStream,
85 ivec realGridSizePadded,
86 ivec complexGridSizePadded,
87 DeviceBuffer<float>* realGrid,
88 DeviceBuffer<float>* complexGrid)
93 case FftBackend::Cufft:
94 impl_ = std::make_unique<Gpu3dFft::ImplCuFft>(allocateGrids,
96 gridSizesInXForEachRank,
97 gridSizesInYForEachRank,
104 complexGridSizePadded,
109 GMX_RELEASE_ASSERT(backend == FftBackend::HeFFTe_CUDA,
110 "Unsupported FFT backend requested");
112 # elif GMX_GPU_OPENCL
115 case FftBackend::Ocl:
116 impl_ = std::make_unique<Gpu3dFft::ImplOcl>(allocateGrids,
118 gridSizesInXForEachRank,
119 gridSizesInYForEachRank,
121 performOutOfPlaceFFT,
126 complexGridSizePadded,
130 default: GMX_THROW(InternalError("Unsupported FFT backend requested"));
135 case FftBackend::Sycl:
136 impl_ = std::make_unique<Gpu3dFft::ImplSycl>(allocateGrids,
138 gridSizesInXForEachRank,
139 gridSizesInYForEachRank,
141 performOutOfPlaceFFT,
146 complexGridSizePadded,
150 default: GMX_THROW(InternalError("Unsupported FFT backend requested"));
157 case FftBackend::HeFFTe_CUDA:
160 "HeFFTe_CUDA FFT backend is supported only with GROMACS compiled with CUDA");
161 GMX_RELEASE_ASSERT(heffte::backend::is_enabled<heffte::backend::cufft>::value,
162 "HeFFTe not compiled with CUDA support");
163 impl_ = std::make_unique<Gpu3dFft::ImplHeFfte<heffte::backend::cufft>>(
166 gridSizesInXForEachRank,
167 gridSizesInYForEachRank,
169 performOutOfPlaceFFT,
174 complexGridSizePadded,
179 default: GMX_RELEASE_ASSERT(impl_ != nullptr, "Unsupported FFT backend requested");
186 Gpu3dFft::Gpu3dFft(FftBackend /*backend */,
187 bool /*allocateGrids*/,
189 ArrayRef<const int> /*gridSizesInXForEachRank*/,
190 ArrayRef<const int> /*gridSizesInYForEachRank*/,
192 bool /*performOutOfPlaceFFT*/,
193 const DeviceContext& /*context*/,
194 const DeviceStream& /*pmeStream*/,
195 ivec /*realGridSize*/,
196 ivec /*realGridSizePadded*/,
197 ivec /*complexGridSizePadded*/,
198 DeviceBuffer<float>* /*realGrid*/,
199 DeviceBuffer<float>* /*complexGrid*/)
201 GMX_THROW(InternalError("Cannot run GPU routines in a CPU-only configuration"));
206 Gpu3dFft::~Gpu3dFft() = default;
208 void Gpu3dFft::perform3dFft(gmx_fft_direction dir, CommandEvent* timingEvent)
210 GMX_RELEASE_ASSERT(impl_ != nullptr, "Cannot run GPU routines in a CPU-only configuration");
211 impl_->perform3dFft(dir, timingEvent);
215 # pragma clang diagnostic pop