struct gmx_mtop_t;
struct interaction_const_t;
struct nbnxn_pairlist_set_t;
+struct nonbonded_verlet_t;
struct t_blocka;
struct t_commrec;
struct t_nrnb;
class UpdateGroupsCog;
}
-//! Help pass GPU-emulation parameters with type safety.
-enum class EmulateGpuNonbonded : bool
+/*! \brief Resources that can be used to execute non-bonded kernels on */
+enum class NonbondedResource : int
{
- //! Do not emulate GPUs.
- No,
- //! Do emulate GPUs.
- Yes
+ Cpu,
+ Gpu,
+ EmulateGpu
};
+namespace Nbnxm
+{
/*! \brief Nonbonded NxN kernel types: plain C, CPU SIMD, GPU, GPU emulation */
-typedef enum
+enum class KernelType : int
{
- nbnxnkNotSet = 0,
- nbnxnk4x4_PlainC,
- nbnxnk4xN_SIMD_4xN,
- nbnxnk4xN_SIMD_2xNN,
- nbnxnk8x8x8_GPU,
- nbnxnk8x8x8_PlainC,
- nbnxnkNR
-} nbnxn_kernel_type;
+ NotSet = 0,
+ Cpu4x4_PlainC,
+ Cpu4xN_Simd_4xN,
+ Cpu4xN_Simd_2xNN,
+ Gpu8x8x8,
+ Cpu8x8x8_PlainC,
+ Count
+};
-namespace Nbnxm
+/*! \brief Ewald exclusion types */
+enum class EwaldExclusionType : int
+{
+ NotSet = 0,
+ Table,
+ Analytical,
+ DecidedByGpuModule
+};
+
+/* \brief The non-bonded setup, also affects the pairlist construction kernel */
+struct KernelSetup
{
+ //! The non-bonded type, also affects the pairlist construction kernel
+ KernelType kernelType = KernelType::NotSet;
+ //! Ewald exclusion computation handling type, currently only used for CPU
+ EwaldExclusionType ewaldExclusionType = EwaldExclusionType::NotSet;
+};
/*! \brief Return a string identifying the kernel type.
*
- * \param [in] kernel_type nonbonded kernel types, takes values from the nbnxn_kernel_type enum
- * \returns a string identifying the kernel corresponding to the type passed as argument
+ * \param [in] kernelType nonbonded kernel type, takes values from the nbnxn_kernel_type enum
+ * \returns a string identifying the kernel corresponding to the type passed as argument
*/
-const char *lookup_kernel_name(int kernel_type);
+const char *lookup_kernel_name(Nbnxm::KernelType kernelType);
} // namespace Nbnxm
-/*! \brief Ewald exclusion types */
-enum {
- ewaldexclTable, ewaldexclAnalytical
-};
-
/*! \brief Flag to tell the nonbonded kernels whether to clear the force output buffers */
enum {
enbvClearFNo, enbvClearFYes
};
+/*! \brief Generates a pair-list for the given locality.
+ *
+ * With perturbed particles, also a group scheme style nbl_fep list is made.
+ */
+void nbnxn_make_pairlist(nonbonded_verlet_t *nbv,
+ Nbnxm::InteractionLocality iLocality,
+ nbnxn_pairlist_set_t *pairlistSet,
+ const t_blocka *excl,
+ int64_t step,
+ t_nrnb *nrnb);
+
+/*! \brief Prune all pair-lists with given locality (currently CPU only)
+ *
+ * For all pair-lists with given locality, takes the outer list and prunes out
+ * pairs beyond the pairlist inner radius and writes the result to a list that is
+ * to be consumed by the non-bonded kernel.
+ */
+void NbnxnDispatchPruneKernel(nbnxn_pairlist_set_t *pairlistSet,
+ Nbnxm::KernelType kernelType,
+ const nbnxn_atomdata_t *nbat,
+ const rvec *shift_vec);
+
/*! \libinternal
* \brief Top-level non-bonded data structure for the Verlet-type cut-off scheme. */
struct nonbonded_verlet_t
{
- //! Returns whether a GPU is used for the non-bonded calculations
- bool useGpu() const
- {
- return kernelType_ == nbnxnk8x8x8_GPU;
- }
-
- //! Returns whether a GPU is emulated for the non-bonded calculations
- bool emulateGpu() const
- {
- return kernelType_ == nbnxnk8x8x8_PlainC;
- }
-
- //! Return whether the pairlist is of simple, CPU type
- bool pairlistIsSimple() const
- {
- return !useGpu() && !emulateGpu();
- }
-
- std::unique_ptr<NbnxnListParameters> listParams; /**< Parameters for the search and list pruning setup */
- std::unique_ptr<nbnxn_search> nbs; /**< n vs n atom pair searching data */
- int ngrp; /**< number of interaction groups */
- //! Local and non-local pairlist sets
- gmx::EnumerationArray<Nbnxm::InteractionLocality, nbnxn_pairlist_set_t> pairlistSets;
- //! Atom data
- nbnxn_atomdata_t *nbat;
-
- //! Non-bonded kernel - see enum above
- int kernelType_;
- //! Ewald exclusion - see enum above
- int ewaldExclusionType_;
-
- gmx_nbnxn_gpu_t *gpu_nbv; /**< pointer to GPU nb verlet data */
- int min_ci_balanced; /**< pair list balancing parameter used for the 8x8x8 GPU kernels */
+ public:
+ //! Returns whether a GPU is use for the non-bonded calculations
+ bool useGpu() const
+ {
+ return kernelSetup_.kernelType == Nbnxm::KernelType::Gpu8x8x8;
+ }
+
+ //! Returns whether a GPU is emulated for the non-bonded calculations
+ bool emulateGpu() const
+ {
+ return kernelSetup_.kernelType == Nbnxm::KernelType::Cpu8x8x8_PlainC;
+ }
+
+ //! Return whether the pairlist is of simple, CPU type
+ bool pairlistIsSimple() const
+ {
+ return !useGpu() && !emulateGpu();
+ }
+
+ //! Initialize the pair list sets, TODO this should be private
+ void initPairlistSets(bool haveMultipleDomains);
+
+ //! Returns a reference to the pairlist set for the requested locality
+ const nbnxn_pairlist_set_t &pairlistSet(Nbnxm::InteractionLocality iLocality) const
+ {
+ GMX_ASSERT(static_cast<size_t>(iLocality) < pairlistSets_.size(),
+ "The requested locality should be in the list");
+ return pairlistSets_[static_cast<int>(iLocality)];
+ }
+
+ //! Constructs the pairlist for the given locality
+ void constructPairlist(Nbnxm::InteractionLocality iLocality,
+ const t_blocka *excl,
+ int64_t step,
+ t_nrnb *nrnb)
+ {
+ nbnxn_make_pairlist(this, iLocality, &pairlistSets_[static_cast<int>(iLocality)], excl, step, nrnb);
+ }
+
+ //! Dispatches the dynamic pruning kernel for the given locality
+ void dispatchPruneKernel(Nbnxm::InteractionLocality iLocality,
+ const rvec *shift_vec)
+ {
+ GMX_ASSERT(static_cast<size_t>(iLocality) < pairlistSets_.size(),
+ "The requested locality should be in the list");
+ NbnxnDispatchPruneKernel(&pairlistSets_[static_cast<int>(iLocality)],
+ kernelSetup_.kernelType, nbat, shift_vec);
+ }
+
+ //! Return the kernel setup
+ const Nbnxm::KernelSetup &kernelSetup() const
+ {
+ return kernelSetup_;
+ }
+
+ //! Sets the kernel setup, TODO: make private
+ void setKernelSetup(const Nbnxm::KernelSetup &kernelSetup)
+ {
+ kernelSetup_ = kernelSetup;
+ }
+
+ //! Returns the a list of free-energy pairlists for the given locality
+ const gmx::ArrayRef<t_nblist const * const>
+ freeEnergyPairlistSet(Nbnxm::InteractionLocality iLocality) const
+ {
+ return pairlistSet(iLocality).nbl_fep;
+ }
+
+ //! Parameters for the search and list pruning setup
+ std::unique_ptr<NbnxnListParameters> listParams;
+ //! Working data for constructing the pairlists
+ std::unique_ptr<nbnxn_search> nbs;
+ private:
+ //! Local and, optionally, non-local pairlist sets
+ std::vector<nbnxn_pairlist_set_t> pairlistSets_;
+ public:
+ //! Atom data
+ nbnxn_atomdata_t *nbat;
+
+ private:
+ //! The non-bonded setup, also affects the pairlist construction kernel
+ Nbnxm::KernelSetup kernelSetup_;
+ public:
+
+ gmx_nbnxn_gpu_t *gpu_nbv; /**< pointer to GPU nb verlet data */
+ int min_ci_balanced; /**< pair list balancing parameter used for the 8x8x8 GPU kernels */
};
namespace Nbnxm
/*! \brief Returns the index position of the atoms on the pairlist search grid */
gmx::ArrayRef<const int> nbnxn_get_gridindices(const nbnxn_search* nbs);
-/*! \brief Generates a pair-list for the given locality.
- *
- * With perturbed particles, also a group scheme style nbl_fep list is made.
- */
-void nbnxn_make_pairlist(nonbonded_verlet_t *nbv,
- Nbnxm::InteractionLocality iLocality,
- const t_blocka *excl,
- int64_t step,
- t_nrnb *nrnb);
-
/*! \brief Returns the number of steps performed with the current pair list */
int nbnxnNumStepsWithPairlist(const nonbonded_verlet_t &nbv,
Nbnxm::InteractionLocality ilocality,
Nbnxm::InteractionLocality ilocality,
int64_t step);
-/*! \brief Prune all pair-lists with given locality (currently CPU only)
- *
- * For all pair-lists with given locality, takes the outer list and prunes out
- * pairs beyond the pairlist inner radius and writes the result to a list that is
- * to be consumed by the non-bonded kernel.
- */
-void NbnxnDispatchPruneKernel(nonbonded_verlet_t *nbv,
- Nbnxm::InteractionLocality iLocality,
- const rvec *shift_vec);
-
/*! \brief Executes the non-bonded kernel of the GPU or launches it on the GPU */
void NbnxnDispatchKernel(nonbonded_verlet_t *nbv,
Nbnxm::InteractionLocality iLocality,
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff