Gromacs
2022.2
|
Test fixture base for simple mdrun systems.
This test ensures mdrun can run a simulation, reaching reproducible energies and forces. The starting coordinates are set up such that both molecules are broken over PBC and the PBC treatment is tested.
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... | |