struct DomdecOptions
{
//! If true, check that all bonded interactions have been assigned to exactly one domain/rank.
- bool checkBondedInteractions = true;
+ bool checkBondedInteractions = 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.
- bool useBondedCommunication = true;
+ bool useBondedCommunication = true;
//! The domain decomposition grid cell count, 0 means let domdec choose based on the number of ranks.
- ivec numCells = {0};
+ ivec numCells = { 0 };
//! The number of separate PME ranks requested, -1 = auto.
- int numPmeRanks = -1;
+ int numPmeRanks = -1;
//! Ordering of the PP and PME ranks, values from enum above.
- DdRankOrder rankOrder = DdRankOrder::interleave;
+ DdRankOrder rankOrder = DdRankOrder::interleave;
//! The minimum communication range, used for extended the communication range for bonded interactions (nm).
- real minimumCommunicationRange = 0;
+ real minimumCommunicationRange = 0;
//! Communication range for atom involved in constraints (P-LINCS) (nm).
- real constraintCommunicationRange = 0;
+ real constraintCommunicationRange = 0;
//! Dynamic load balancing option, values from enum above.
- DlbOption dlbOption = DlbOption::turnOnWhenUseful;
+ DlbOption dlbOption = DlbOption::turnOnWhenUseful;
/*! \brief 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. */
- real dlbScaling = 0.8;
+ real dlbScaling = 0.8;
//! String containing a vector of the relative sizes in the x direction of the corresponding DD cells.
- const char *cellSizeX = nullptr;
+ const char* cellSizeX = nullptr;
//! String containing a vector of the relative sizes in the y direction of the corresponding DD cells.
- const char *cellSizeY = nullptr;
+ const char* cellSizeY = nullptr;
//! String containing a vector of the relative sizes in the z direction of the corresponding DD cells.
- const char *cellSizeZ = nullptr;
+ const char* cellSizeZ = nullptr;
};
} // namespace gmx