gmx_pme_pp Struct Reference

Collaboration diagram for gmx_pme_pp:

Description

Main PP-PME communication data structure.

Public Member Functions
	gmx_pme_pp (MPI_Comm simulationCommunicator, std::vector< PpRanks > &&ppRanks)

Public Attributes
MPI_Comm	mpi_comm_mysim
	MPI communicator for this simulation.
std::vector< PpRanks >	ppRanks
	The PP partner ranks.
int	peerRankId
	The peer PP rank id (the last one)
gmx::HostVector< gmx::RVec >	x
	Vector of atom coordinates to transfer to PME ranks.
std::vector< gmx::RVec >	f
	Vector of atom forces received from PME ranks.
std::unique_ptr < gmx::PmeCoordinateReceiverGpu >	pmeCoordinateReceiverGpu
	object for receiving coordinates using communications operating on GPU memory space
std::unique_ptr < gmx::PmeForceSenderGpu >	pmeForceSenderGpu
	object for sending PME force using communications operating on GPU memory space
bool	useGpuDirectComm = false
	whether GPU direct communications are active for PME-PP transfers
bool	sendForcesDirectToPpGpu = false
	whether GPU direct communications should send forces directly to remote GPU memory
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 a NVSHMEM should be used for GPU communication if run conditions allow.
bool	useGpuHaloExchange = false
	Whether GPU halo exchange is in use. More...
gmx::PaddedHostVector< real >	chargeA
	< Vectors of A- and B-state parameters used to transfer vectors to PME ranks
gmx::PaddedHostVector< real >	chargeB
std::vector< real >	sqrt_c6A
std::vector< real >	sqrt_c6B
std::vector< real >	sigmaA
std::vector< real >	sigmaB
std::vector< MPI_Request >	req
	< Vectors of MPI objects used in non-blocking communication between multiple PP ranks per PME rank
std::vector< MPI_Status >	stat

Member Data Documentation

bool gmx_pme_pp::useGpuHaloExchange = false

Whether GPU halo exchange is in use.

Together with NVSHMEM support, this requires otherwise unnecessary communication and symmetric allocations

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

• src/gromacs/ewald/pme_only.cpp