Gromacs
2024.3
|
#include <gromacs/nbnxm/benchmark/bench_system.h>
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 | |
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.
[in] | multiplicationFactor | Should be a power of 2, is checked |
[in] | outputFile | The name of the csv file to write benchmark results |