pairlist_tuning.h File Reference

#include <cstdio>
#include "gromacs/math/vectypes.h"

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Description

Declares functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Functions
void	increaseNstlist (FILE *fplog, t_commrec *cr, t_inputrec *ir, int nstlistOnCmdline, const gmx_mtop_t *mtop, const matrix box, real effectiveAtomDensity, bool useOrEmulateGpuForNonbondeds, const gmx::CpuInfo &cpuinfo)
	Try to increase nstlist when using the Verlet cut-off scheme. More...
void	setupDynamicPairlistPruning (const gmx::MDLogger &mdlog, const t_inputrec &inputrec, const gmx_mtop_t &mtop, real effectiveAtomDensity, const interaction_const_t &interactionConst, PairlistParams *listParams)
	Set up the dynamic pairlist pruning. More...
void	printNbnxmPressureError (const gmx::MDLogger &mdlog, const t_inputrec &inputrec, const gmx_mtop_t &mtop, real effectiveAtomDensity, const PairlistParams &listParams)
	Prints an estimate of the error in the pressure due to missing interactions. More...

Function Documentation

void increaseNstlist	(	FILE *	fplog,
		t_commrec *	cr,
		t_inputrec *	ir,
		int	nstlistOnCmdline,
		const gmx_mtop_t *	mtop,
		const matrix	box,
		real	effectiveAtomDensity,
		bool	useOrEmulateGpuForNonbondeds,
		const gmx::CpuInfo &	cpuinfo
	)

Try to increase nstlist when using the Verlet cut-off scheme.

Parameters

[in,out]	fplog	Log file
[in]	cr	The communication record
[in]	ir	The input parameter record
[in]	nstlistOnCmdline	The value of nstlist provided on the command line
[in]	mtop	The global topology
[in]	box	The unit cell
[in]	effectiveAtomDensity	The effective atom density
[in]	useOrEmulateGpuForNonbondeds	Tells if we are using a GPU for non-bondeds
[in]	cpuinfo	Information about the CPU(s)

void printNbnxmPressureError	(	const gmx::MDLogger &	mdlog,
		const t_inputrec &	inputrec,
		const gmx_mtop_t &	mtop,
		real	effectiveAtomDensity,
		const PairlistParams &	listParams
	)

Prints an estimate of the error in the pressure due to missing interactions.

The NBNxM algorithm tolerates a few missing pair interactions. Missing pair interactions will lead to a systematic overestimates of the pressure when dispersion forces dominate at the cut-off distance. This routine prints an overestimate of the error in the average pressure.

Parameters

[in,out]	mdlog	MD logger
[in]	inputrec	The input parameter record
[in]	mtop	The global topology
[in]	effectiveAtomDensity	The effective atom density of the system
[in]	listParams	The list setup parameters

void setupDynamicPairlistPruning	(	const gmx::MDLogger &	mdlog,
		const t_inputrec &	inputrec,
		const gmx_mtop_t &	mtop,
		real	effectiveAtomDensity,
		const interaction_const_t &	interactionConst,
		PairlistParams *	listParams
	)

Set up the dynamic pairlist pruning.

Parameters

[in,out]	mdlog	MD logger
[in]	inputrec	The input parameter record
[in]	mtop	The global topology
[in]	effectiveAtomDensity	The effective atom density of the system
[in]	interactionConst	The nonbonded interactions constants
[in,out]	listParams	The list setup parameters