#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 Attributes
bool	computeNonbonded = false
	Whether to compute nonbonded pair interactions.

bool	computeNonbondedAtMtsLevel1 = false
	Wether 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	useGpuBufferOps = false
	If buffer operations are performed on GPU.

bool	useGpuHaloExchange = false
	If domain decomposition halo exchange is performed on GPU.

bool	useGpuPmePpCommunication = false
	If direct PP-PME communication between GPU is used.

bool	useGpuDirectCommunication = false
	If direct GPU-GPU communication is enabled.

bool	haveEwaldSurfaceContribution = false
	If there is an Ewald surface (dipole) term to compute.

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

src/gromacs/mdtypes/simulation_workload.h

Description

Public Attributes