gmx::BenchmarkSystem Struct Reference

#include <gromacs/nbnxm/benchmark/bench_system.h>

Collaboration diagram for gmx::BenchmarkSystem:

Description

Description of the system used for benchmarking.

Public Member Functions
	BenchmarkSystem (int multiplicationFactor, const std::string &outputFile)
	Constructor. More...

Public Attributes
int	numAtomTypes
	Number of different atom types in test system.
std::vector< real >	nonbondedParameters
	Storage for parameters for short range interactions.
std::vector< int >	atomTypes
	Storage for atom type parameters.
std::vector< real >	charges
	Storage for atom partial charges.
std::vector< int64_t >	atomInfoAllVdw
	Atom info where all atoms are marked to have Van der Waals interactions.
std::vector< int64_t >	atomInfoOxygenVdw
	Atom info where only oxygen atoms are marked to have Van der Waals interactions.
ListOfLists< int >	excls
	Information about exclusions.
std::vector< gmx::RVec >	coordinates
	Storage for atom positions.
matrix	box
	System simulation box.
t_forcerec	forceRec
	Forcerec with only the entries used in the benchmark set.
FILE *	csv
	csv output file

Constructor & Destructor Documentation

gmx::BenchmarkSystem::BenchmarkSystem	(	int	multiplicationFactor,
		const std::string &	outputFile
	)

Constructor.

Generates a benchmark system of size multiplicationFactor times the base size by stacking cubic boxes of 1000 water molecules with 3000 atoms total.

Parameters

[in]	multiplicationFactor	Should be a power of 2, is checked
[in]	outputFile	The name of the csv file to write benchmark results

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

• src/gromacs/nbnxm/benchmark/bench_system.h
• src/gromacs/nbnxm/benchmark/bench_system.cpp