Gromacs
2018.8
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#include <gromacs/domdec/domdec.h>
Structure containing all (command line) options for the domain decomposition.
Public Member Functions | |
DomdecOptions () | |
Constructor. | |
Public Attributes | |
gmx_bool | checkBondedInteractions |
If true, check that all bonded interactions have been assigned to exactly one domain/rank. | |
gmx_bool | useBondedCommunication |
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 |
The domain decomposition grid cell count, 0 means let domdec choose based on the number of ranks. | |
int | numPmeRanks |
The number of separate PME ranks requested, -1 = auto. | |
DdRankOrder | rankOrder |
Ordering of the PP and PME ranks, values from enum above. | |
real | minimumCommunicationRange |
The minimum communication range, used for extended the communication range for bonded interactions (nm). | |
real | constraintCommunicationRange |
Communication range for atom involved in constraints (P-LINCS) (nm). | |
DlbOption | dlbOption |
Dynamic load balancing option, values from enum above. | |
real | dlbScaling |
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 |
String containing a vector of the relative sizes in the x direction of the corresponding DD cells. | |
const char * | cellSizeY |
String containing a vector of the relative sizes in the y direction of the corresponding DD cells. | |
const char * | cellSizeZ |
String containing a vector of the relative sizes in the z direction of the corresponding DD cells. | |