src/gromacs/listed_forces/gpubonded.h

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