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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.
 

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