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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< realnonbondedParameters
 Storage for parameters for short range interactions.
 
std::vector< int > atomTypes
 Storage for atom type parameters.
 
std::vector< realcharges
 Storage for atom partial charges.
 
std::vector< int > atomInfoAllVdw
 Atom info where all atoms are marked to have Van der Waals interactions.
 
std::vector< int > atomInfoOxygenVdw
 Atom info where only oxygen atoms are marked to have Van der Waals interactions.
 
ListOfLists< int > excls
 Information about exclusions.
 
std::vector< gmx::RVeccoordinates
 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]multiplicationFactorShould be a power of 2, is checked
[in]outputFileThe name of the csv file to write benchmark results

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