2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 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.
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 Declares the GPU Force Reduction
39 * \author Alan Gray <alang@nvidia.com>
41 * \ingroup module_mdlib
43 #ifndef GMX_MDLIB_GPUFORCEREDUCTION_H
44 #define GMX_MDLIB_GPUFORCEREDUCTION_H
48 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
49 #include "gromacs/math/vectypes.h"
50 #include "gromacs/timing/wallcycle.h"
51 #include "gromacs/utility/arrayref.h"
52 #include "gromacs/utility/fixedcapacityvector.h"
54 class GpuEventSynchronizer;
62 * \brief Manages the force reduction directly in GPU memory
64 * Manages the reduction of multiple GPU force buffers into a single
65 * GPU force buffer. The reduction involves at least one (input/output)
66 * Rvec-format buffer and one (input) Nbat-format buffer, where the
67 * Nbat->Rvec conversion is handled internally. One additional (input)
68 * Rvec-format buffer is supported as optional.
70 class GpuForceReduction
74 /*! \brief Creates GPU force reduction object
76 * \param [in] deviceContext GPU device context
77 * \param [in] deviceStream Stream to use for reduction
78 * \param [in] wcycle Wall-clock cycle counter
80 GpuForceReduction(const DeviceContext& deviceContext,
81 const DeviceStream& deviceStream,
82 gmx_wallcycle* wcycle);
85 /*! \brief Register a nbnxm-format force to be reduced
87 * \param [in] forcePtr Pointer to force to be reduced
89 void registerNbnxmForce(void* forcePtr);
91 /*! \brief Register a rvec-format force to be reduced
93 * \param [in] forcePtr Pointer to force to be reduced
95 void registerRvecForce(void* forcePtr);
97 /*! \brief Add a dependency for this force reduction
99 * \param [in] dependency Dependency for this reduction
101 void addDependency(GpuEventSynchronizer* dependency);
103 /*! \brief Reinitialize the GPU force reduction
105 * \param [in] baseForcePtr Pointer to force to be used as a base
106 * \param [in] numAtoms The number of atoms
107 * \param [in] cell Pointer to the cell array
108 * \param [in] atomStart The start atom for the reduction
109 * \param [in] accumulate Whether reduction should be accumulated
110 * \param [in] completionMarker Event to be marked when launch of reduction is complete
112 void reinit(DeviceBuffer<RVec> baseForcePtr,
114 ArrayRef<const int> cell,
117 GpuEventSynchronizer* completionMarker = nullptr);
119 /*! \brief Execute the force reduction */
124 std::unique_ptr<Impl> impl_;