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
	MultiSimTest ()
	Constructor.
void	organizeMdpFile (const char *controlVariable, int numSteps=2)
	Organize the .mdp file for this rank. 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.
CommandLinePointer	mdrunCaller_
	Object for building the mdrun command line.
std::string	mdrunTprFileName_
	Name of .tpr file to be used by mdrun.
Public Attributes inherited from gmx::test::MdrunTestFixture
TestFileManager	fileManager_
	Manages temporary files during the test.
SimulationRunner	runner_
	Helper object to manage the preparation for and call of mdrun.

Member Function Documentation

void gmx::test::MultiSimTest::organizeMdpFile	(	const char *	controlVariable,
		int	numSteps = 2
	)

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.

Parameters

controlVariable	Allows parameterization to work with T, P or (later) lambda as the control variable, by passing a string with "mdp-param = value" such that different paths in init_replica_exchange() are followed.
numSteps	Number of MD steps to perform.

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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