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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.
 

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