src/gromacs/listed_forces/gpubonded.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team.
   5  * Copyright (c) 2019,2020, 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 /*! \libinternal \file
  37  *
  38  * \brief This file contains declarations of high-level functions used
  39  * by mdrun to compute energies and forces for listed interactions.
  40  *
  41  * Clients of libgromacs that want to evaluate listed interactions
  42  * should call functions declared here.
  43  *
  44  * \author Mark Abraham <mark.j.abraham@gmail.com>
  45  *
  46  * \inlibraryapi
  47  * \ingroup module_listed_forces
  48  */
  49 #ifndef GMX_LISTED_FORCES_GPUBONDED_H
  50 #define GMX_LISTED_FORCES_GPUBONDED_H
  51
  52 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
  53 #include "gromacs/math/vectypes.h"
  54 #include "gromacs/pbcutil/pbc.h"
  55 #include "gromacs/topology/idef.h"
  56 #include "gromacs/utility/classhelpers.h"
  57
  58 class DeviceContext;
  59 class DeviceStream;
  60
  61 struct gmx_enerdata_t;
  62 struct gmx_ffparams_t;
  63 struct gmx_mtop_t;
  64 struct t_inputrec;
  65 struct gmx_wallcycle;
  66
  67
  68 namespace gmx
  69 {
  70
  71 template<typename>
  72 class ArrayRef;
  73 class StepWorkload;
  74
  75 /*! \brief The number on bonded function types supported on GPUs */
  76 static constexpr int numFTypesOnGpu = 8;
  77
  78 /*! \brief List of all bonded function types supported on GPUs
  79  *
  80  * \note This list should be in sync with the actual GPU code.
  81  * \note Perturbed interactions are not supported on GPUs.
  82  * \note The function types in the list are ordered on increasing value.
  83  * \note Currently bonded are only supported with CUDA, not with OpenCL.
  84  */
  85 constexpr std::array<int, numFTypesOnGpu> fTypesOnGpu = { F_BONDS,  F_ANGLES, F_UREY_BRADLEY,
  86                                                           F_PDIHS,  F_RBDIHS, F_IDIHS,
  87                                                           F_PIDIHS, F_LJ14 };
  88
  89 /*! \brief Checks whether the GROMACS build allows to compute bonded interactions on a GPU.
  90  *
  91  * \param[out] error  If non-null, the diagnostic message when bondeds cannot run on a GPU.
  92  *
  93  * \returns true when this build can run bonded interactions on a GPU, false otherwise.
  94  *
  95  * \throws std::bad_alloc when out of memory.
  96  */
  97 bool buildSupportsGpuBondeds(std::string* error);
  98
  99 /*! \brief Checks whether the input system allows to compute bonded interactions on a GPU.
 100  *
 101  * \param[in]  ir     Input system.
 102  * \param[in]  mtop   Complete system topology to search for supported interactions.
 103  * \param[out] error  If non-null, the error message if the input is not supported on GPU.
 104  *
 105  * \returns true if PME can run on GPU with this input, false otherwise.
 106  */
 107 bool inputSupportsGpuBondeds(const t_inputrec& ir, const gmx_mtop_t& mtop, std::string* error);
 108
 109 class GpuBonded
 110 {
 111 public:
 112     /*! \brief Construct the manager with constant data and the stream to use.
 113      *
 114      * \param[in] ffparams                   Force-field parameters.
 115      * \param[in] electrostaticsScaleFactor  Scaling factor for the electrostatic potential
 116      *                                       (Coulomb constant, multiplied by the Fudge factor).
 117      * \param[in] deviceContext              GPU device context (not used in CUDA).
 118      * \param[in] deviceStream               GPU device stream.
 119      * \param[in] wcycle                     The wallclock counter.
 120      *
 121      */
 122     GpuBonded(const gmx_ffparams_t& ffparams,
 123               float                 electrostaticsScaleFactor,
 124               const DeviceContext&  deviceContext,
 125               const DeviceStream&   deviceStream,
 126               gmx_wallcycle*        wcycle);
 127     //! Destructor
 128     ~GpuBonded();
 129
 130     /*! \brief Update lists of interactions from idef suitable for the GPU,
 131      * using the data structures prepared for PP work.
 132      *
 133      * Intended to be called after each neighbour search
 134      * stage. Copies the bonded interactions assigned to the GPU
 135      * to device data structures, and updates device buffers that
 136      * may have been updated after search.
 137      *
 138      * \param[in]     nbnxnAtomOrder  Mapping between rvec and NBNXM formats.
 139      * \param[in]     idef            List of interactions to compute.
 140      * \param[in]     xqDevice        Device buffer with coordinates and charge in xyzq-format.
 141      * \param[in,out] forceDevice     Device buffer with forces.
 142      * \param[in,out] fshiftDevice    Device buffer with shift forces.
 143      */
 144     void updateInteractionListsAndDeviceBuffers(ArrayRef<const int>           nbnxnAtomOrder,
 145                                                 const InteractionDefinitions& idef,
 146                                                 void*                         xqDevice,
 147                                                 DeviceBuffer<RVec>            forceDevice,
 148                                                 DeviceBuffer<RVec>            fshiftDevice);
 149     /*! \brief
 150      * Update PBC data.
 151      *
 152      * Converts PBC data from t_pbc into the PbcAiuc format and stores the latter.
 153      *
 154      * \param[in] pbcType The type of the periodic boundary.
 155      * \param[in] box     The periodic boundary box matrix.
 156      * \param[in] canMoleculeSpanPbc  Whether one molecule can have atoms in different PBC cells.
 157      */
 158     void setPbc(PbcType pbcType, const matrix box, bool canMoleculeSpanPbc);
 159
 160     /*! \brief Returns whether there are bonded interactions
 161      * assigned to the GPU
 162      *
 163      * \returns If the list of interaction has elements.
 164      */
 165     bool haveInteractions() const;
 166
 167     /*! \brief Launches bonded kernel on a GPU
 168      *
 169      * \param[in]  stepWork  Simulation step work to determine if energy/virial are to be computed on this step.
 170      */
 171     void launchKernel(const gmx::StepWorkload& stepWork);
 172
 173     /*! \brief Sets the PBC and launches bonded kernel on a GPU
 174      *
 175      * \param[in] pbcType The type of the periodic boundary.
 176      * \param[in] box     The periodic boundary box matrix.
 177      * \param[in] canMoleculeSpanPbc  Whether one molecule can have atoms in different PBC cells.
 178      * \param[in] stepWork  Simulation step work to determine if energy/virial are to be computed on this step.
 179      */
 180     void setPbcAndlaunchKernel(PbcType                  pbcType,
 181                                const matrix             box,
 182                                bool                     canMoleculeSpanPbc,
 183                                const gmx::StepWorkload& stepWork);
 184
 185     /*! \brief Launches the transfer of computed bonded energies.
 186      */
 187     void launchEnergyTransfer();
 188
 189     /*! \brief Waits on the energy transfer, and accumulates bonded energies to \c enerd.
 190      *
 191      * \param[in,out] enerd The energy data object to add energy terms to.
 192      */
 193     void waitAccumulateEnergyTerms(gmx_enerdata_t* enerd);
 194
 195     /*! \brief Clears the device side energy buffer
 196      */
 197     void clearEnergies();
 198
 199 private:
 200     class Impl;
 201     PrivateImplPointer<Impl> impl_;
 202 };
 203
 204 } // namespace gmx
 205
 206 #endif