include/nbnxn_cuda_data_mgmt.h

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  38
  39 #ifndef NBNXN_CUDA_DATA_MGMT_H
  40 #define NBNXN_CUDA_DATA_MGMT_H
  41
  42 #include "types/simple.h"
  43 #include "types/interaction_const.h"
  44 #include "types/nbnxn_cuda_types_ext.h"
  45 #include "types/hw_info.h"
  46
  47 #ifdef GMX_GPU
  48 #define FUNC_TERM ;
  49 #define FUNC_QUALIFIER
  50 #else
  51 #define FUNC_TERM {}
  52 #define FUNC_QUALIFIER static
  53 #endif
  54
  55 #ifdef __cplusplus
  56 extern "C" {
  57 #endif
  58
  59 /*! Initializes the data structures related to CUDA nonbonded calculations. */
  60 FUNC_QUALIFIER
  61 void nbnxn_cuda_init(FILE *fplog,
  62                      nbnxn_cuda_ptr_t *p_cu_nb,
  63                      gmx_gpu_info_t *gpu_info, int my_gpu_index,
  64                      /* true of both local and non-local are don on GPU */
  65                      gmx_bool bLocalAndNonlocal) FUNC_TERM
  66
  67 /*! Initializes simulation constant data. */
  68 FUNC_QUALIFIER
  69 void nbnxn_cuda_init_const(nbnxn_cuda_ptr_t p_cu_nb,
  70                            const interaction_const_t *ic,
  71                            const nonbonded_verlet_t *nbv) FUNC_TERM
  72
  73 /*! Initializes pair-list data for GPU, called at every pair search step. */
  74 FUNC_QUALIFIER
  75 void nbnxn_cuda_init_pairlist(nbnxn_cuda_ptr_t cu_nb,
  76                               const nbnxn_pairlist_t *h_nblist,
  77                               int iloc) FUNC_TERM
  78
  79 /*! Initializes atom-data on the GPU, called at every pair search step. */
  80 FUNC_QUALIFIER
  81 void nbnxn_cuda_init_atomdata(nbnxn_cuda_ptr_t cu_nb,
  82                               const nbnxn_atomdata_t *atomdata) FUNC_TERM
  83
  84 /*! \brief Update parameters during PP-PME load balancing. */
  85 FUNC_QUALIFIER
  86 void nbnxn_cuda_pme_loadbal_update_param(nbnxn_cuda_ptr_t cu_nb,
  87                                          const interaction_const_t *ic) FUNC_TERM
  88
  89 /*! Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
  90 FUNC_QUALIFIER
  91 void nbnxn_cuda_upload_shiftvec(nbnxn_cuda_ptr_t cu_nb,
  92                                 const nbnxn_atomdata_t *nbatom) FUNC_TERM
  93
  94 /*! Clears GPU outputs: nonbonded force, shift force and energy. */
  95 FUNC_QUALIFIER
  96 void nbnxn_cuda_clear_outputs(nbnxn_cuda_ptr_t cu_nb,
  97                               int flags) FUNC_TERM
  98
  99 /*! Frees all GPU resources used for the nonbonded calculations. */
 100 FUNC_QUALIFIER
 101 void nbnxn_cuda_free(FILE *fplog,
 102                      nbnxn_cuda_ptr_t cu_nb) FUNC_TERM
 103
 104 /*! Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
 105 FUNC_QUALIFIER
 106 wallclock_gpu_t * nbnxn_cuda_get_timings(nbnxn_cuda_ptr_t cu_nb)
 107 #ifdef GMX_GPU
 108 ;
 109 #else
 110 { return NULL; }
 111 #endif
 112
 113 /*! Resets nonbonded GPU timings. */
 114 FUNC_QUALIFIER
 115 void nbnxn_cuda_reset_timings(nbnxn_cuda_ptr_t cu_nb) FUNC_TERM
 116
 117 /*! Calculates the minimum size of proximity lists to improve SM load balance
 118     with CUDA non-bonded kernels. */
 119 FUNC_QUALIFIER
 120 int nbnxn_cuda_min_ci_balanced(nbnxn_cuda_ptr_t cu_nb)
 121 #ifdef GMX_GPU
 122 ;
 123 #else
 124 { return -1; }
 125 #endif
 126
 127 #ifdef __cplusplus
 128 }
 129 #endif
 130
 131 #undef FUNC_TERM
 132 #undef FUNC_QUALIFIER
 133
 134 #endif /* NBNXN_CUDA_DATA_MGMT_H */