src/gromacs/mdlib/nbnxn_gpu.h

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  35 /*! \internal \file
  36  *  \brief Declare interface for GPU execution for NBNXN module
  37  *
  38  *  \author Szilard Pall <pall.szilard@gmail.com>
  39  *  \author Mark Abraham <mark.j.abraham@gmail.com>
  40  *  \ingroup module_mdlib
  41  */
  42
  43 #ifndef GMX_MDLIB_NBNXN_GPU_H
  44 #define GMX_MDLIB_NBNXN_GPU_H
  45
  46 #include "gromacs/gpu_utils/gpu_macros.h"
  47 #include "gromacs/math/vectypes.h"
  48 #include "gromacs/mdlib/nbnxn_gpu_types.h"
  49 #include "gromacs/utility/basedefinitions.h"
  50 #include "gromacs/utility/real.h"
  51
  52 #ifdef __cplusplus
  53 extern "C" {
  54 #endif
  55
  56 struct nbnxn_atomdata_t;
  57
  58 /*! \brief
  59  * Launch asynchronously the nonbonded force calculations.
  60  *
  61  *  This consists of the following (async) steps launched:
  62  *  - upload x and q;
  63  *  - upload shift vector;
  64  *  - launch kernel;
  65  *  The local and non-local interaction calculations are launched in two
  66  *  separate streams.
  67  */
  68 GPU_FUNC_QUALIFIER
  69 void nbnxn_gpu_launch_kernel(gmx_nbnxn_gpu_t gmx_unused               *nb,
  70                              const struct nbnxn_atomdata_t gmx_unused *nbdata,
  71                              int gmx_unused                            flags,
  72                              int gmx_unused                            iloc) GPU_FUNC_TERM
  73
  74 /*! \brief
  75  * Launch asynchronously the download of nonbonded forces from the GPU
  76  * (and energies/shift forces if required).
  77  */
  78 GPU_FUNC_QUALIFIER
  79 void nbnxn_gpu_launch_cpyback(gmx_nbnxn_gpu_t  gmx_unused              *nb,
  80                               const struct nbnxn_atomdata_t gmx_unused *nbatom,
  81                               int                    gmx_unused         flags,
  82                               int                    gmx_unused         aloc) GPU_FUNC_TERM
  83
  84 /*! \brief
  85  * Wait for the asynchronously launched nonbonded calculations and data
  86  * transfers to finish.
  87  */
  88 GPU_FUNC_QUALIFIER
  89 void nbnxn_gpu_wait_for_gpu(gmx_nbnxn_gpu_t gmx_unused *nb,
  90                             int             gmx_unused  flags,
  91                             int             gmx_unused  aloc,
  92                             real            gmx_unused *e_lj,
  93                             real            gmx_unused *e_el,
  94                             rvec            gmx_unused *fshift) GPU_FUNC_TERM
  95
  96 /*! \brief Selects the Ewald kernel type, analytical or tabulated, single or twin cut-off. */
  97 GPU_FUNC_QUALIFIER
  98 int nbnxn_gpu_pick_ewald_kernel_type(bool gmx_unused bTwinCut) GPU_FUNC_TERM_WITH_RETURN(-1)
  99
 100 #ifdef __cplusplus
 101 }
 102 #endif
 103
 104 #endif