pairlistparams.h File Reference

#include "config.h"
#include "gromacs/mdtypes/locality.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"

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Description

Declares the PairlistType enum and PairlistParams class.

Author

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

Classes
struct	PairlistParams
	The setup for generating and pruning the nbnxn pair list. More...

Enumerations
enum	PairlistType : int {   Simple4x2, Simple4x4, Simple4x8, HierarchicalNxN,   Count }
	The available pair list types.

Variables
static constexpr int	c_nbnxnCpuIClusterSize = 4
	The i-cluster size for CPU kernels, always 4 atoms.
static constexpr int	c_nbnxnGpuClusterSize = GMX_OPENCL_NB_CLUSTER_SIZE
	The i- and j-cluster size for GPU lists, 8 atoms for CUDA, set at compile time for OpenCL.
static constexpr int	c_gpuNumClusterPerCellZ = 2
	The number of clusters along Z in a pair-search grid cell for GPU lists.
static constexpr int	c_gpuNumClusterPerCellY = 2
	The number of clusters along Y in a pair-search grid cell for GPU lists.
static constexpr int	c_gpuNumClusterPerCellX = 2
	The number of clusters along X in a pair-search grid cell for GPU lists.
static constexpr int	c_gpuNumClusterPerCell
	The number of clusters in a pair-search grid cell for GPU lists. More...
static constexpr int	c_nbnxnGpuClusterpairSplit = 2
	The number of sub-parts used for data storage for a GPU cluster pair. More...
static constexpr int	c_nbnxnGpuExclSize
	The fixed size of the exclusion mask array for a half GPU cluster pair. More...
static constexpr gmx::EnumerationArray < PairlistType, int >	IClusterSizePerListType
	Gives the i-cluster size for each pairlist type. More...
static constexpr gmx::EnumerationArray < PairlistType, int >	JClusterSizePerListType
	Gives the j-cluster size for each pairlist type. More...

Variable Documentation

constexpr int c_gpuNumClusterPerCell

static

Initial value:

=
        c_gpuNumClusterPerCellZ * c_gpuNumClusterPerCellY * c_gpuNumClusterPerCellX

The number of clusters in a pair-search grid cell for GPU lists.

constexpr int c_nbnxnGpuClusterpairSplit = 2

static

The number of sub-parts used for data storage for a GPU cluster pair.

In CUDA the number of threads in a warp is 32 and we have cluster pairs of 8*8=64 atoms, so it's convenient to store data for cluster pair halves.

constexpr int c_nbnxnGpuExclSize

static

Initial value:

=
        c_nbnxnGpuClusterSize * c_nbnxnGpuClusterSize / c_nbnxnGpuClusterpairSplit

The fixed size of the exclusion mask array for a half GPU cluster pair.

constexpr gmx::EnumerationArray<PairlistType, int> IClusterSizePerListType

static

Initial value:

= {
    { c_nbnxnCpuIClusterSize, c_nbnxnCpuIClusterSize, c_nbnxnCpuIClusterSize, c_nbnxnGpuClusterSize }
}

Gives the i-cluster size for each pairlist type.

constexpr gmx::EnumerationArray<PairlistType, int> JClusterSizePerListType

static

Initial value:

= {
    { 2, 4, 8, c_nbnxnGpuClusterSize }
}

Gives the j-cluster size for each pairlist type.