gmx::StepWorkload Class Reference

#include <gromacs/mdtypes/simulation_workload.h>

Description

Describes work done on this domain by the current rank that may change per-step.

This work description is based on the SimulationWorkload in the context of the current particle interactions assigned to this domain as well as other factors that may change during the lifetime of a domain.

Note that unlike the other workload descriptors, these flags are also used on dedicated PME ranks, hence the content is rank-specific (at least when it comes to flags related to PME).

Note that the contents of an object of this type is valid for a single step and it is expected to be set at the beginning each step.

Public Attributes
bool	stateChanged = false
	Whether the state has changed, always set unless TPI is used.
bool	haveDynamicBox = false
	Whether the box might have changed.
bool	doNeighborSearch = false
	Whether neighbor searching needs to be done this step.
bool	computeSlowForces = false
	Whether the slow forces need to be computed this step (in addition to the faster forces)
bool	computeVirial = false
	Whether virial needs to be computed this step.
bool	computeEnergy = false
	Whether energies need to be computed this step this step.
bool	computeForces = false
	Whether (any) forces need to be computed this step, not only energies.
bool	useOnlyMtsCombinedForceBuffer = false
	Whether only the MTS combined force buffers are needed and not the separate normal force buffer.
bool	computeNonbondedForces = false
	Whether nonbonded forces need to be computed this step.
bool	computeListedForces = false
	Whether listed forces need to be computed this step.
bool	computeDhdl = false
	Whether this step DHDL needs to be computed.
bool	useGpuXBufferOps = false
	Whether coordinate buffer ops are done on the GPU this step. More...
bool	useGpuFBufferOps = false
	Whether force buffer ops are done on the GPU this step.
bool	useGpuPmeFReduction = false
	Whether PME forces are reduced with other contributions on the GPU this step.
bool	useGpuXHalo = false
	Whether GPU coordinates halo exchange is active this step.
bool	useGpuFHalo = false
	Whether GPU forces halo exchange is active this step.
bool	haveGpuPmeOnThisRank = false
	Whether GPU PME work is computed on the current rank this step (can be false on PP-only ranks or on fast steps with MTS)
bool	computePmeOnSeparateRank = false
	Whether a separate PME rank has any work this step.
bool	combineMtsForcesBeforeHaloExchange = false
	Whether to combine the forces for multiple time stepping before the halo exchange.
bool	clearGpuFBufferEarly = false
	Whether to clear local force buffer on the device early on in the step.

Member Data Documentation

bool gmx::StepWorkload::useGpuXBufferOps = false

Whether coordinate buffer ops are done on the GPU this step.

Note

This technically belongs to DomainLifetimeWorkload but due to needing the flag before DomainLifetimeWorkload is built we keep it here for now.

---

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

• src/gromacs/mdtypes/simulation_workload.h