gmx::test::MultiSimTest Class Reference

#include <programs/mdrun/tests/multisimtest.h>

Inheritance diagram for gmx::test::MultiSimTest:

Collaboration diagram for gmx::test::MultiSimTest:

Description

Test fixture for multi-sim functionality.

This is intended to be re-used also for tests of functionality that are derived from multi-sim, e.g. REMD.

Public Member Functions
bool	mpiSetupValid () const
	Check whether the MPI setup is valid. More...
void	organizeMdpFile (SimulationRunner *runner, IntegrationAlgorithm integrator, TemperatureCoupling tcoupl, PressureCoupling pcoupl, int numSteps, bool doRegression) const
	Organize the .mdp file for this rank. More...
void	runGrompp (SimulationRunner *runner, int numSteps=2, bool doRegression=false, int maxWarnings=0) const
	Run grompp on the ranks that need to run it. More...
void	runExitsNormallyTest ()
	Test that a basic simulation works.
void	runMaxhTest ()
	Test that mdrun -maxh and restart works.

Public Attributes
int	size_
	Number of MPI ranks.
int	rank_
	MPI rank of this process.
int	numRanksPerSimulation_
	Number of ranks per simulation.
int	simulationNumber_
	The simulation this rank belongs to (equal to int( rank_ / numRanksPerSimulation_))
CommandLinePointer	mdrunCaller_
	Object for building the mdrun command line.
TestFileManager	fileManager_
	Manages temporary files during the test.

Additional Inherited Members
Static Public Member Functions inherited from gmx::test::MdrunTestFixtureBase
static void	SetUpTestSuite ()
	Per-test-case setup for lengthy processes that need run only once.
static void	TearDownTestSuite ()
	Per-test-case tear down.
Static Public Attributes inherited from gmx::test::MdrunTestFixtureBase
static MPI_Comm	s_communicator = MPI_COMM_NULL
	Communicator over which the test fixture works.
static std::unique_ptr < gmx_hw_info_t >	s_hwinfo
	Hardware information object. More...

Member Function Documentation

bool gmx::test::MultiSimTest::mpiSetupValid

(

)

const

Check whether the MPI setup is valid.

Excludes MPI setups which are not supported by multi-sim

void gmx::test::MultiSimTest::organizeMdpFile	(	SimulationRunner *	runner,
		IntegrationAlgorithm	integrator,
		TemperatureCoupling	tcoupl,
		PressureCoupling	pcoupl,
		int	numSteps,
		bool	doRegression
	)		const

Organize the .mdp file for this rank.

For testing multi-simulation, this .mdp file is more complicated than it needs to be, but it does little harm, and doing it this way allows this function to be re-used for testing replica-exchange.

The mdp options, specifically the temperature and pressure coupling, allow parameterization to work with T, P or (later) lambda as the control variable, by passing a string with a value for the respective mdp option such that different paths in init_replica_exchange() are followed.

Parameters

runner	The simulation runner that uses the mdp file that is organized.
integrator	Value for the mdp option integrator
tcoupl	Value for the mdp option tcoupl
pcoupl	Value for the mdp option pcoupl
numSteps	Number of MD steps to perform.
doRegression	Whether the mdp file will be used for regression tests, request use of reproducible parameters

void gmx::test::MultiSimTest::runGrompp	(	SimulationRunner *	runner,
		int	numSteps = 2,
		bool	doRegression = false,
		int	maxWarnings = 0
	)		const

Run grompp on the ranks that need to run it.

Adds an MPI barrier to ensure that all ranks have written before returning

Parameters

runner	The simulation runner to run grompp on
numSteps	Number of MD steps to perform
doRegression	Whether to write trajectories during the simulation
maxWarnings	Number of grompp warning tolerated

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

• src/programs/mdrun/tests/multisimtest.h
• src/programs/mdrun/tests/multisimtest.cpp