gmx::SimulationWorkload Class Reference

#include <gromacs/mdtypes/simulation_workload.h>

Description

Manage what computation is required during the simulation.

Holds information on the type of workload constant for the entire simulation, and independent of the particle interactions handled on any specific domain.

An object of this type is constructed at the beginning of the simulation and is expected to not change. Additionally, the initialization is uniform across ranks of a simulation, even with MPMD decomposition and separate PME ranks.

Public Member Functions
bool	haveGpuPmeOnPpRank () const
	Whether PME GPU is active on this PP rank (note that currently only PP ranks use SimulationWorkload)

Public Attributes
bool	computeNonbonded = false
	Whether to compute nonbonded pair interactions.
bool	computeNonbondedAtMtsLevel1 = false
	Whether nonbonded pair forces are to be computed at slow MTS steps only.
bool	computeMuTot = false
	Whether total dipole needs to be computed.
bool	useCpuNonbonded = false
	If we have calculation of short range nonbondeds on CPU.
bool	useGpuNonbonded = false
	If we have calculation of short range nonbondeds on GPU.
bool	useCpuPme = false
	If we have calculation of long range PME in GPU.
bool	useGpuPme = false
	If we have calculation of long range PME in GPU.
bool	useGpuPmeFft = false
	If PME FFT solving is done on GPU.
bool	useGpuBonded = false
	If bonded interactions are calculated on GPU.
bool	useGpuUpdate = false
	If update and constraint solving is performed on GPU.
bool	useGpuXBufferOpsWhenAllowed = false
	If X buffer operations are allowed on GPU (actual use depends on other activities that step).
bool	useGpuFBufferOpsWhenAllowed = false
	If F buffer operations are allowed on GPU (actual use depends on other activities that step).
bool	havePpDomainDecomposition = false
	If PP domain decomposition is active.
bool	useCpuHaloExchange = false
	If domain decomposition halo exchange is performed on CPU (in CPU-only runs or with staged GPU communication).
bool	useGpuHaloExchange = false
	If domain decomposition halo exchange is performed on GPU.
bool	haveSeparatePmeRank = false
	If separate PME rank(s) are used.
bool	useCpuPmePpCommunication = false
	If PP-PME communication is done purely on CPU (in CPU-only runs or with staged GPU communication).
bool	useGpuPmePpCommunication = false
	If direct PP-PME communication between GPU is used.
bool	useGpuDirectCommunication = false
	If direct GPU-GPU communication is enabled.
bool	useGpuPmeDecomposition = false
	If GPU PME decomposition is enabled.
bool	haveEwaldSurfaceContribution = false
	If there is an Ewald surface (dipole) term to compute.
bool	useMts = false
	Whether to use multiple time stepping.
bool	useMdGpuGraph = false
	Whether a GPU graph should be used to execute steps in the MD loop if run conditions allow.
bool	useNvshmem = false
	Whether to use NVSHMEM enabled GPU initiated communication.

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

• src/gromacs/mdtypes/simulation_workload.h