domdec_struct.h File Reference

#include <cstddef>
#include <array>
#include <memory>
#include <vector>
#include "gromacs/domdec/domdec_zones.h"
#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/topology/block.h"
#include "gromacs/topology/idef.h"
#include "gromacs/utility/defaultinitializationallocator.h"
#include "gromacs/utility/gmxmpi.h"
#include "gromacs/utility/mpicomm.h"
#include "gromacs/utility/range.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/vectypes.h"

Include dependency graph for domdec_struct.h:

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Description

Declares structures related to domain decomposition.

Author

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

David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Classes
class	gmx::HashedMap< T >
	Unordered key to value mapping. More...
struct	UnitCellInfo
	Provides information about properties of the unit cell. More...

Functions
static bool	thisRankHasPPDuty (const gmx_domdec_t *dd)
	Returns whether this rank computes particle-particle interactions. More...
static bool	thisRankHasPmeDuty (const gmx_domdec_t *dd)
	Returns whether this rank computes PME mesh interactions, also returns true when PME is not in use. More...
static bool	haveDDAtomOrdering (const gmx_domdec_t *dd)
	Returns whether atoms are (re)ordered by domain decomposition. More...
static bool	havePPDomainDecomposition (const gmx_domdec_t *dd)
	Returns whether we have actual domain decomposition for the particle-particle interactions. More...
static bool	isValidGlobalAtom (const int globalAtomIndex)
static bool	DDMAIN (const gmx_domdec_t &dd)
	Are we the main node for domain decomposition.
static bool	DDMAIN (const gmx_domdec_t *dd)
	Are we the main node for domain decomposition, deprecated.

Function Documentation

static bool haveDDAtomOrdering ( const gmx_domdec_t *  dd )

inlinestatic

Returns whether atoms are (re)ordered by domain decomposition.

When true is returned, the atoms are not ordered according to the (global) topology.

Can be called with dd=nullptr, in which case this returns false.

static bool havePPDomainDecomposition ( const gmx_domdec_t *  dd )

inlinestatic

Returns whether we have actual domain decomposition for the particle-particle interactions.

Will return false when we use 1 rank for PP and 1 for PME

static bool isValidGlobalAtom ( const int  globalAtomIndex )

inlinestatic

Return whether globalAtomIndex is a valid global atom (and not a filler particle)

Parameters

[in]

globalAtomIndex

The index in the global topology to check

Returns

true when globalAtomIndex >= 0, false otherwise

static bool thisRankHasPmeDuty ( const gmx_domdec_t *  dd )

inlinestatic

Returns whether this rank computes PME mesh interactions, also returns true when PME is not in use.

Can be called with dd=nullptr, in which case this returns true.

static bool thisRankHasPPDuty ( const gmx_domdec_t *  dd )

inlinestatic

Returns whether this rank computes particle-particle interactions.

Can be called with dd=nullptr, in which case this returns true.