gmx::test::anonymous_namespace{exactcontinuation.cpp}::MdrunNoAppendContinuationIsExact Class Reference

Inheritance diagram for gmx::test::anonymous_namespace{exactcontinuation.cpp}::MdrunNoAppendContinuationIsExact:

Collaboration diagram for gmx::test::anonymous_namespace{exactcontinuation.cpp}::MdrunNoAppendContinuationIsExact:

Description

Test fixture for mdrun exact continuations.

This test ensures mdrun can run a simulation, writing a trajectory and matching energies, and reproduce to within a tolerance the same energies from runs that stopped part of the way, and restarted from the checkpoint.

Todo:

Is there value in testing with mdrun -reprod? As well as without it?

Todo:

Add FEP case.

Public Member Functions
	MdrunNoAppendContinuationIsExact ()
	Constructor.

Additional Inherited Members
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.

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

• src/programs/mdrun/tests/exactcontinuation.cpp