nb_verlet.h File Reference

#include <memory>
#include "gromacs/mdlib/nbnxn_gpu_types.h"
#include "gromacs/mdlib/nbnxn_pairlist.h"

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Description

This file contains the public interface of the non-bonded Verlet module that implements the NxN cluster non-bonded algorithm to efficiently compute pair forces.

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

Classes
struct	nonbonded_verlet_group_t
	Non-bonded interaction group data structure. More...
struct	nonbonded_verlet_t
	Top-level non-bonded data structure for the Verlet-type cut-off scheme. More...

Macros
#define	LOCAL_A(x)   ((x) == eatLocal)
	Tests for local atom range.
#define	NONLOCAL_A(x)   ((x) == eatNonlocal)
	Tests for non-local atom range.
#define	LOCAL_OR_NONLOCAL_A(x)   (LOCAL_A(x) || NONLOCAL_A(x))
	Tests for either local or non-local atom range.
#define	LOCAL_I(x)   ((x) == eintLocal)
	Tests for local interaction indicator.
#define	NONLOCAL_I(x)   ((x) == eintNonlocal)
	Tests for non-local interaction indicator.

Typedefs
typedef struct nonbonded_verlet_group_t	nonbonded_verlet_group_t
	Non-bonded interaction group data structure.
typedef struct nonbonded_verlet_t	nonbonded_verlet_t
	Top-level non-bonded data structure for the Verlet-type cut-off scheme.

Enumerations
enum	EmulateGpuNonbonded : bool { EmulateGpuNonbonded::No, EmulateGpuNonbonded::Yes }
	Help pass GPU-emulation parameters with type safety. More...
enum	nbnxn_kernel_type {   nbnxnkNotSet = 0, nbnxnk4x4_PlainC, nbnxnk4xN_SIMD_4xN, nbnxnk4xN_SIMD_2xNN,   nbnxnk8x8x8_GPU, nbnxnk8x8x8_PlainC, nbnxnkNR }
	Nonbonded NxN kernel types: plain C, CPU SIMD, GPU, GPU emulation.
enum	{ ewaldexclTable, ewaldexclAnalytical }
	Ewald exclusion types.
enum	{ eatLocal = 0, eatNonlocal = 1, eatAll }
	Atom locality indicator: local, non-local, all. More...
enum	{ eintLocal = 0, eintNonlocal = 1 }
	Interaction locality indicator. More...
enum	{ enbvClearFNo, enbvClearFYes }
	Flag to tell the nonbonded kernels whether to clear the force output buffers.

Functions
const char *	lookup_nbnxn_kernel_name (int kernel_type)
	Return a string identifying the kernel type. More...
gmx_bool	usingGpu (nonbonded_verlet_t *nbv)
	Getter for bUseGPU.

Enumeration Type Documentation

anonymous enum

Atom locality indicator: local, non-local, all.

Used for calls to: gridding, pair-search, force calculation, x/f buffer operations

anonymous enum

Interaction locality indicator.

Used in pair-list search/calculations in the following manner:

• local interactions require local atom data and affect local output only;
• non-local interactions require both local and non-local atom data and affect both local- and non-local output.

enum EmulateGpuNonbonded : bool

strong

Help pass GPU-emulation parameters with type safety.

Enumerator
No	Do not emulate GPUs.
Yes	Do emulate GPUs.

Function Documentation

const char* lookup_nbnxn_kernel_name

(

int

kernel_type

)

Return a string identifying the kernel type.

Parameters

[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