gmx::DomdecOptions Struct Reference

#include <gromacs/domdec/options.h>

Description

Structure containing all (command line) options for the domain decomposition.

Public Attributes
bool	checkBondedInteractions = true
	If true, check that all bonded interactions have been assigned to exactly one domain/rank.
bool	useBondedCommunication = true
	If true, don't communicate all atoms between the non-bonded cut-off and the larger bonded cut-off, but only those that have non-local bonded interactions. This significantly reduces the communication volume.
ivec	numCells = { 0 }
	The domain decomposition grid cell count, 0 means let domdec choose based on the number of ranks.
int	numPmeRanks = -1
	The number of separate PME ranks requested, -1 = auto.
DdRankOrder	rankOrder = DdRankOrder::interleave
	Ordering of the PP and PME ranks, values from enum above.
real	minimumCommunicationRange = 0
	The minimum communication range, used for extended the communication range for bonded interactions (nm).
real	constraintCommunicationRange = 0
	Communication range for atom involved in constraints (P-LINCS) (nm).
DlbOption	dlbOption = DlbOption::turnOnWhenUseful
	Dynamic load balancing option, values from enum above.
real	dlbScaling = 0.8
	Fraction in (0,1) by whose reciprocal the initial DD cell size will be increased in order to provide a margin in which dynamic load balancing can act, while preserving the minimum cell size.
const char *	cellSizeX = nullptr
	String containing a vector of the relative sizes in the x direction of the corresponding DD cells.
const char *	cellSizeY = nullptr
	String containing a vector of the relative sizes in the y direction of the corresponding DD cells.
const char *	cellSizeZ = nullptr
	String containing a vector of the relative sizes in the z direction of the corresponding DD cells.

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The documentation for this struct was generated from the following file:

• src/gromacs/domdec/options.h