2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2020, 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.
36 /*! \libinternal \file
37 * \brief Defines the host-side PME GPU data structures.
38 * \todo Some renaming/refactoring, which does not impair the performance:
39 * -- bringing the function names up to guidelines
40 * -- PmeGpuSettings -> PmeGpuTasks
41 * -- refining GPU notation application (#2053)
42 * -- renaming coefficients to charges (?)
44 * \author Aleksei Iupinov <a.yupinov@gmail.com>
45 * \author Mark Abraham <mark.j.abraham@gmail.com>
46 * \ingroup module_ewald
49 #ifndef GMX_EWALD_PME_GPU_STAGING_H
50 #define GMX_EWALD_PME_GPU_STAGING_H
54 #include "gromacs/gpu_utils/hostallocator.h"
55 #include "gromacs/math/vectypes.h"
58 * The PME GPU intermediate buffers structure, included in the main PME GPU structure by value.
59 * Buffers are managed by the PME GPU module.
63 //! Host-side force buffer
64 gmx::PaddedHostVector<gmx::RVec> h_forces;
66 /*! \brief Virial and energy intermediate host-side buffer. Size is PME_GPU_VIRIAL_AND_ENERGY_COUNT. */
67 float* h_virialAndEnergy;
68 /*! \brief B-spline values intermediate host-side buffer. */
69 float* h_splineModuli;
71 /*! \brief Pointer to the host memory with B-spline values. Only used for host-side gather, or unit tests */
73 /*! \brief Pointer to the host memory with B-spline derivative values. Only used for host-side gather, or unit tests */
75 /*! \brief Pointer to the host memory with ivec atom gridline indices. Only used for host-side gather, or unit tests */
76 int* h_gridlineIndices;