Gromacs
2023-beta
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#include <gromacs/modularsimulator/domdechelper.h>
Infrastructure element responsible for domain decomposition.
This encapsulates the function call to domain decomposition, which is important for performance but outside of the current scope of the modular simulator project. This relies on legacy data structures for the state and the topology.
This element does not implement the ISimulatorElement interface, as the Simulator is calling it explicitly between task queue population steps. This allows elements to be aware of any changes before deciding what functionality they need to run.
Public Member Functions | |
DomDecHelper (bool isVerbose, int verbosePrintInterval, StatePropagatorData *statePropagatorData, TopologyHolder *topologyHolder, FILE *fplog, t_commrec *cr, const MDLogger &mdlog, Constraints *constr, const t_inputrec *inputrec, MDAtoms *mdAtoms, t_nrnb *nrnb, gmx_wallcycle *wcycle, t_forcerec *fr, VirtualSitesHandler *vsite, ImdSession *imdSession, pull_t *pull_work, std::vector< DomDecCallback > &&domdecCallbacks) | |
Constructor. | |
void | run (Step step, Time time) |
Run domain decomposition. More... | |
void | setup () |
The initial domain decomposition partitioning. More... | |
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virtual | ~INeighborSearchSignallerClient ()=default |
Standard virtual destructor. | |
Additional Inherited Members |
Run domain decomposition.
Does domain decomposition partitioning at neighbor searching steps
step | The step number |
time | The time |
void gmx::DomDecHelper::setup | ( | ) |
The initial domain decomposition partitioning.