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36 #ifndef NBNXN_CUDA_DATA_MGMT_H
37 #define NBNXN_CUDA_DATA_MGMT_H
39 #include "gromacs/legacyheaders/types/simple.h"
40 #include "gromacs/legacyheaders/types/interaction_const.h"
41 #include "gromacs/legacyheaders/types/nbnxn_cuda_types_ext.h"
42 #include "gromacs/legacyheaders/types/hw_info.h"
46 #define FUNC_QUALIFIER
49 #define FUNC_QUALIFIER static
56 struct nonbonded_verlet_group_t;
57 struct nbnxn_pairlist_t;
58 struct nbnxn_atomdata_t;
60 /** Initializes the data structures related to CUDA nonbonded calculations. */
62 void nbnxn_cuda_init(FILE gmx_unused *fplog,
63 nbnxn_cuda_ptr_t gmx_unused *p_cu_nb,
64 const gmx_gpu_info_t gmx_unused *gpu_info,
65 const gmx_gpu_opt_t gmx_unused *gpu_opt,
66 int gmx_unused my_gpu_index,
67 /* true of both local and non-local are don on GPU */
68 gmx_bool gmx_unused bLocalAndNonlocal) FUNC_TERM
70 /** Initializes simulation constant data. */
72 void nbnxn_cuda_init_const(nbnxn_cuda_ptr_t gmx_unused cu_nb,
73 const interaction_const_t gmx_unused *ic,
74 const struct nonbonded_verlet_group_t gmx_unused *nbv_group) FUNC_TERM
76 /** Initializes pair-list data for GPU, called at every pair search step. */
78 void nbnxn_cuda_init_pairlist(nbnxn_cuda_ptr_t gmx_unused cu_nb,
79 const struct nbnxn_pairlist_t gmx_unused *h_nblist,
80 int gmx_unused iloc) FUNC_TERM
82 /** Initializes atom-data on the GPU, called at every pair search step. */
84 void nbnxn_cuda_init_atomdata(const nbnxn_cuda_ptr_t gmx_unused cu_nb,
85 const struct nbnxn_atomdata_t gmx_unused *atomdata) FUNC_TERM
87 /*! \brief Update parameters during PP-PME load balancing. */
89 void nbnxn_cuda_pme_loadbal_update_param(const struct nonbonded_verlet_t gmx_unused *nbv,
90 const interaction_const_t gmx_unused *ic) FUNC_TERM
92 /** Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
94 void nbnxn_cuda_upload_shiftvec(nbnxn_cuda_ptr_t gmx_unused cu_nb,
95 const struct nbnxn_atomdata_t gmx_unused *nbatom) FUNC_TERM
97 /** Clears GPU outputs: nonbonded force, shift force and energy. */
99 void nbnxn_cuda_clear_outputs(nbnxn_cuda_ptr_t gmx_unused cu_nb,
100 int gmx_unused flags) FUNC_TERM
102 /** Frees all GPU resources used for the nonbonded calculations. */
104 void nbnxn_cuda_free(nbnxn_cuda_ptr_t gmx_unused cu_nb) FUNC_TERM
106 /** Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
108 wallclock_gpu_t * nbnxn_cuda_get_timings(nbnxn_cuda_ptr_t gmx_unused cu_nb)
117 /** Resets nonbonded GPU timings. */
119 void nbnxn_cuda_reset_timings(struct nonbonded_verlet_t gmx_unused *nbv) FUNC_TERM
121 /** Calculates the minimum size of proximity lists to improve SM load balance
122 * with CUDA non-bonded kernels. */
124 int nbnxn_cuda_min_ci_balanced(nbnxn_cuda_ptr_t gmx_unused cu_nb)
133 /** Returns if analytical Ewald CUDA kernels are used. */
135 gmx_bool nbnxn_cuda_is_kernel_ewald_analytical(const nbnxn_cuda_ptr_t gmx_unused cu_nb)
149 #undef FUNC_QUALIFIER
151 #endif /* NBNXN_CUDA_DATA_MGMT_H */