Gromacs
2026.0-dev-20241121-c76fa1e
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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.
Public Member Functions | |
MdrunNoAppendContinuationIsExact () | |
Constructor. | |
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. | |
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 | 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... | |