resourcedivision.h File Reference

#include <cstdio>
#include <vector>
#include "gromacs/ewald/pme.h"
#include "gromacs/utility/basedefinitions.h"

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Description

Declares utility functionality for dividing resources and checking for consistency and usefulness.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions
int	get_nthreads_mpi (const gmx_hw_info_t *hwinfo, gmx_hw_opt_t *hw_opt, const std::vector< int > &gpuIdsToUse, bool nonbondedOnGpu, bool pmeOnGpu, const t_inputrec *inputrec, const gmx_mtop_t *mtop, const gmx::MDLogger &mdlog, bool doMembed)
	Return the number of threads to use for thread-MPI based on how many were requested, which algorithms we're using, and how many particles there are. At the point we have already called check_and_update_hw_opt. Thus all options should be internally consistent and consistent with the hardware, except that ntmpi could be larger than number of GPUs. If necessary, this function will modify hw_opt->nthreads_omp.
void	check_resource_division_efficiency (const gmx_hw_info_t *hwinfo, bool willUsePhysicalGpu, gmx_bool bNtOmpOptionSet, t_commrec *cr, const gmx::MDLogger &mdlog)
	Check if the number of OpenMP threads is within reasonable range considering the hardware used. This is a crude check, but mainly intended to catch cases where the user starts 1 MPI rank per hardware thread or 1 rank per physical node. With a sub-optimal setup a note is printed to fplog and stderr when bNtOmpSet==TRUE; with bNtOptOptionSet==FALSE a fatal error is issued. This function should be called after thread-MPI and OpenMP are set up.
void	checkAndUpdateHardwareOptions (const gmx::MDLogger &mdlog, gmx_hw_opt_t *hw_opt, bool isSimulationMasterRank, int nPmeRanks, const t_inputrec *inputrec)
	Checks what our hardware options are based on how Gromacs was compiled and user-set options. More...
void	checkAndUpdateRequestedNumOpenmpThreads (gmx_hw_opt_t *hw_opt, const gmx_hw_info_t &hwinfo, const t_commrec *cr, const gmx_multisim_t *ms, int numRanksOnThisNode, PmeRunMode pmeRunMode, const gmx_mtop_t &mtop, const t_inputrec &inputrec)
	Check, and if necessary update, the number of OpenMP threads requested. More...
void	gmx::checkHardwareOversubscription (int numThreadsOnThisRank, int rank, const HardwareTopology &hwTop, const PhysicalNodeCommunicator &comm, const MDLogger &mdlog)
	Warns for oversubscribing the hardware threads, when that is the case.

Function Documentation

void checkAndUpdateHardwareOptions	(	const gmx::MDLogger &	mdlog,
		gmx_hw_opt_t *	hw_opt,
		bool	isSimulationMasterRank,
		int	nPmeRanks,
		const t_inputrec *	inputrec
	)

Checks what our hardware options are based on how Gromacs was compiled and user-set options.

Parameters

[in]	mdlog	Logger
[in,out]	hw_opt	Hardware-related and threading options
[in]	isSimulationMasterRank
[in]	nPmeRanks	Number of PME ranks
[in]	inputrec	The input record, should point to a valid object when isSimulationMasterRank = true

void checkAndUpdateRequestedNumOpenmpThreads	(	gmx_hw_opt_t *	hw_opt,
		const gmx_hw_info_t &	hwinfo,
		const t_commrec *	cr,
		const gmx_multisim_t *	ms,
		int	numRanksOnThisNode,
		PmeRunMode	pmeRunMode,
		const gmx_mtop_t &	mtop,
		const t_inputrec &	inputrec
	)

Check, and if necessary update, the number of OpenMP threads requested.

Should be called when we know the MPI rank count and PME run mode.