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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:


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.

Is there value in testing with mdrun -reprod? As well as without it?
Add FEP case.

Public Member Functions

 MdrunNoAppendContinuationIsExact ()

Additional Inherited Members

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

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