1 /* 2 * This file is part of the GROMACS molecular simulation package. 3 * 4 * Copyright (c) 1991-2005 David van der Spoel, Erik Lindahl, University of Groningen. 5 * Copyright (c) 2013,2014,2017,2018,2019, by the GROMACS development team, led by 6 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, 7 * and including many others, as listed in the AUTHORS file in the 8 * top-level source directory and at http://www.gromacs.org. 9 * 10 * GROMACS is free software; you can redistribute it and/or 11 * modify it under the terms of the GNU Lesser General Public License 12 * as published by the Free Software Foundation; either version 2.1 13 * of the License, or (at your option) any later version. 14 * 15 * GROMACS is distributed in the hope that it will be useful, 16 * but WITHOUT ANY WARRANTY; without even the implied warranty of 17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 18 * Lesser General Public License for more details. 19 * 20 * You should have received a copy of the GNU Lesser General Public 21 * License along with GROMACS; if not, see 22 * http://www.gnu.org/licenses, or write to the Free Software Foundation, 23 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 24 * 25 * If you want to redistribute modifications to GROMACS, please 26 * consider that scientific software is very special. Version 27 * control is crucial - bugs must be traceable. We will be happy to 28 * consider code for inclusion in the official distribution, but 29 * derived work must not be called official GROMACS. Details are found 30 * in the README & COPYING files - if they are missing, get the 31 * official version at http://www.gromacs.org. 32 * 33 * To help us fund GROMACS development, we humbly ask that you cite 34 * the research papers on the package. Check out http://www.gromacs.org. 35 */ 36 37 #ifndef GMX_FFT_PARALLEL_3DFFT_H 38 #define GMX_FFT_PARALLEL_3DFFT_H 39 40 #include "gromacs/fft/fft.h" 41 #include "gromacs/gpu_utils/hostallocator.h" 42 #include "gromacs/math/gmxcomplex.h" 43 #include "gromacs/timing/wallcycle.h" 44 #include "gromacs/utility/basedefinitions.h" 45 #include "gromacs/utility/gmxmpi.h" 46 #include "gromacs/utility/real.h" 47 48 typedef struct gmx_parallel_3dfft* gmx_parallel_3dfft_t; 49 50 51 /*! \brief Initialize parallel MPI-based 3D-FFT. 52 * 53 * This routine performs real-to-complex and complex-to-real parallel 3D FFTs, 54 * but not complex-to-complex. 55 * 56 * The routine is optimized for small-to-medium size FFTs used for PME and 57 * PPPM algorithms, and do allocate extra workspace whenever it might improve 58 * performance. 59 * 60 * \param pfft_setup Pointer to parallel 3dfft setup structure, previously 61 * allocated or with automatic storage. 62 * \param ndata Number of grid cells in each direction 63 * \param real_data Real data. Input for forward and output for backward. 64 * \param complex_data Complex data. 65 * \param comm MPI communicator for both parallelization axis. 66 * Needs to be either initialized or MPI_NULL for 67 * no parallelization in that axis. 68 * \param bReproducible Try to avoid FFT timing optimizations and other stuff 69 * that could make results differ for two runs with 70 * identical input (reproducibility for debugging). 71 * \param nthreads Run in parallel using n threads 72 * \param realGridAllocation Whether to make real grid use allocation pinned for GPU transfers. 73 * Only used in PME mixed CPU+GPU mode. 74 * 75 * \return 0 or a standard error code. 76 */ 77 int gmx_parallel_3dfft_init(gmx_parallel_3dfft_t* pfft_setup, 78 const ivec ndata, 79 real** real_data, 80 t_complex** complex_data, 81 MPI_Comm comm[2], 82 gmx_bool bReproducible, 83 int nthreads, 84 gmx::PinningPolicy realGridAllocation = gmx::PinningPolicy::CannotBePinned); 85 86 87 /*! \brief Get direct space grid index limits 88 */ 89 int gmx_parallel_3dfft_real_limits(gmx_parallel_3dfft_t pfft_setup, 90 ivec local_ndata, 91 ivec local_offset, 92 ivec local_size); 93 94 95 /*! \brief Get reciprocal space grid index limits 96 */ 97 int gmx_parallel_3dfft_complex_limits(gmx_parallel_3dfft_t pfft_setup, 98 ivec complex_order, 99 ivec local_ndata, 100 ivec local_offset, 101 ivec local_size); 102 103 104 int gmx_parallel_3dfft_execute(gmx_parallel_3dfft_t pfft_setup, 105 enum gmx_fft_direction dir, 106 int thread, 107 gmx_wallcycle_t wcycle); 108 109 110 /*! \brief Release all data in parallel fft setup 111 * 112 * All temporary storage and FFT plans are released. The structure itself 113 * is not released, but the contents is invalid after this call. 114 * 115 * \param pfft_setup Parallel 3dfft setup. 116 * 117 * \return 0 or a standard error code. 118 */ 119 int gmx_parallel_3dfft_destroy(gmx_parallel_3dfft_t pfft_setup); 120 121 #endif 122