pairlist_simd_2xmm.h File Reference

Description

Declares inline-friendly code for making 2xNN pairlists.

Author

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

Functions
static void	icell_set_x_simd_2xnn (int ci, real shx, real shy, real shz, int gmx_unused stride, const real *x, NbnxnPairlistCpuWork *work)
	Copies PBC shifted i-cell packed atom coordinates to working array.
static void	makeClusterListSimd2xnn (const Grid &jGrid, NbnxnPairlistCpu *nbl, int icluster, int firstCell, int lastCell, bool excludeSubDiagonal, const real *gmx_restrict x_j, real rlist2, float rbb2, int *gmx_restrict numDistanceChecks)
	SIMD code for checking and adding cluster-pairs to the list using coordinates in packed format. More...

Variables
static constexpr int	c_xStride2xNN
	Stride of the packed x coordinate array. More...

Function Documentation

static void makeClusterListSimd2xnn ( const Grid &  jGrid, NbnxnPairlistCpu *  nbl, int  icluster, int  firstCell, int  lastCell, bool  excludeSubDiagonal, const real *gmx_restrict  x_j, real  rlist2, float  rbb2, int *gmx_restrict  numDistanceChecks  )

inlinestatic

SIMD code for checking and adding cluster-pairs to the list using coordinates in packed format.

Checks bounding box distances and possibly atom pair distances. This is an accelerated version of make_cluster_list_simple.

Parameters

[in]	jGrid	The j-grid
[in,out]	nbl	The pair-list to store the cluster pairs in
[in]	icluster	The index of the i-cluster
[in]	firstCell	The first cluster in the j-range, using i-cluster size indexing
[in]	lastCell	The last cluster in the j-range, using i-cluster size indexing
[in]	excludeSubDiagonal	Exclude atom pairs with i-index > j-index
[in]	x_j	Coordinates for the j-atom, in SIMD packed format
[in]	rlist2	The squared list cut-off
[in]	rbb2	The squared cut-off for putting cluster-pairs in the list based on bounding box distance only
[in,out]	numDistanceChecks	The number of distance checks performed

Variable Documentation

constexpr int c_xStride2xNN

static

Initial value:

= (GMX_SIMD_REAL_WIDTH >= 2 * c_nbnxnCpuIClusterSize)
                                             ? GMX_SIMD_REAL_WIDTH / 2
                                             : c_nbnxnCpuIClusterSize

Stride of the packed x coordinate array.