nbnxm_enums.h File Reference

#include "config.h"

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Description

Nbnxm internal enumerations.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Szilárd Páll pall..nosp@m.szil.nosp@m.ard@g.nosp@m.mail.nosp@m..com

Paul Bauer paul..nosp@m.baue.nosp@m.r.q@g.nosp@m.mail.nosp@m..com

Enumerations
enum	gmx::ElecType : int {   gmx::ElecType::Cut, gmx::ElecType::RF, gmx::ElecType::EwaldTab, gmx::ElecType::EwaldTabTwin,   gmx::ElecType::EwaldAna, gmx::ElecType::EwaldAnaTwin, gmx::ElecType::Count }
	Nbnxm electrostatic GPU kernel flavors. More...
enum	gmx::VdwType : int {   gmx::VdwType::Cut, gmx::VdwType::CutCombGeom, gmx::VdwType::CutCombLB, gmx::VdwType::FSwitch,   gmx::VdwType::PSwitch, gmx::VdwType::EwaldGeom, gmx::VdwType::EwaldLB, gmx::VdwType::Count }
	Nbnxm VdW GPU kernel flavors. More...
enum	gmx::NbnxmKernelType : int {   NotSet = 0, Cpu4x4_PlainC, Cpu4xN_Simd_4xN, Cpu4xN_Simd_2xNN,   Gpu8x8x8, Cpu8x8x8_PlainC, Cpu1x1_PlainC, Count }
	Nonbonded NxN kernel types: plain C, CPU SIMD, GPU, GPU emulation.
enum	gmx::EwaldExclusionType : int { NotSet = 0, Table, Analytical, DecidedByGpuModule }
	Ewald exclusion types.
enum	gmx::PairlistType : int {   Simple4x2, Simple4x4, Simple4x8, Hierarchical8x8x8,   Simple1x1, Count }
	The available pair list types.
enum	gmx::CoulombKernelType : int {   ReactionField, Table, TableTwin, Ewald,   EwaldTwin, Count }
	Kinds of electrostatic treatments in SIMD Verlet kernels.
enum	VdwCutoffCheck : int { No, Yes }
	Whether have a separate cut-off check for VDW interactions.
enum	LJEwald : int { None, CombGeometric }
	Kind of Lennard-Jones Ewald treatments in NBNxM SIMD kernels.
enum	EnergyOutput : int { None, System, GroupPairs }
	What kind of energies are output, whole system or for energy groups.

Functions
static constexpr bool	gmx::isGpuKernelType (const NbnxmKernelType kernelType)
const char *	gmx::nbnxmKernelTypeToName (NbnxmKernelType kernelType)
static constexpr bool	gmx::isGpuSpecificPairlist (const PairlistType pairlistType)
static constexpr int	gmx::sc_gpuClusterSize (const PairlistType pairlistType)
	The NBNxM GPU i-cluster size in atoms for the given NBNxM GPU kernel layout.
static constexpr int	gmx::sc_gpuNumClusterPerCellX (const PairlistType pairlistType)
	The number of super clusters in the X dimension.
static constexpr int	gmx::sc_gpuNumClusterPerCellY (const PairlistType pairlistType)
	The number of super clusters in the X dimension.
static constexpr int	gmx::sc_gpuNumClusterPerCellZ (const PairlistType pairlistType)
	The number of super clusters in the X dimension.
static constexpr int	gmx::sc_gpuClusterPerSuperCluster (const PairlistType pairlistType)
	The NBNxM GPU super cluster size according to the kernel layout.
static constexpr int	gmx::sc_gpuNumClusterPerCell (const PairlistType pairlistType)
	The NBNxM GPU super cluster size according to the kernel layout.
static constexpr int	gmx::sc_gpuClusterPairSplit (const PairlistType pairlistType)
	The number of sub-parts used for data storage for a GPU cluster pair. More...
static constexpr bool	gmx::sc_gpuPairlistHasSplitJCluster (const PairlistType pairlistType)
static constexpr int	gmx::sc_gpuSplitJClusterSize (const PairlistType pairlistType)
	The size of the J clusters on the GPU, after taking pair splitting into account.
constexpr int	gmx::sc_gpuJgroupSize (const PairlistType pairlistType)
	With GPU kernels we group cluster pairs in 4 to optimize memory usage of integers containing 32 bits.
static constexpr int	gmx::sc_gpuParallelExecutionWidth (const PairlistType pairlistType)
	Parallel execution width corresponding to the current kernel layout.
static constexpr int	gmx::sc_gpuExclSize (const PairlistType pairlistType)
	The fixed size of the exclusion mask array for a half GPU cluster pair.

Variables
constexpr int	gmx::c_numElecTypes = static_cast<int>(ElecType::Count)
	Number of possible ElecType values.
constexpr int	gmx::c_numVdwTypes = static_cast<int>(VdwType::Count)
	Number of possible VdwType values.
constexpr int	gmx::detail::c_nbnxnGpuClusterSize = 8
	The i- and j-cluster size for GPU lists, 8 atoms for CUDA, set at configure time for OpenCL and SYCL.
static constexpr int	gmx::detail::c_nbnxnGpuClusterpairSplit = 2
	The number of sub-parts used for data storage for a GPU cluster pair. More...
constexpr int	gmx::detail::c_gpuNumClusterPerCellZ = GMX_GPU_NB_NUM_CLUSTER_PER_CELL_Z
	The number of clusters along a direction in a pair-search grid cell for GPU lists. More...
constexpr int	gmx::detail::c_gpuNumClusterPerCellY = GMX_GPU_NB_NUM_CLUSTER_PER_CELL_Y
constexpr int	gmx::detail::c_gpuNumClusterPerCellX = GMX_GPU_NB_NUM_CLUSTER_PER_CELL_X