Gromacs  2021-beta2-UNCHECKED
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions | Public Attributes
gmx::test::MultiSimTest Class Reference

#include <programs/mdrun/tests/multisimtest.h>

+ Inheritance diagram for gmx::test::MultiSimTest:
+ Collaboration diagram for gmx::test::MultiSimTest:


Test fixture for multi-sim functionality.

This is intended to be re-used also for tests of functionality that are derived from multi-sim, e.g. REMD.

Public Member Functions

void organizeMdpFile (SimulationRunner *runner, const char *controlVariable, int numSteps=2)
 Organize the .mdp file for this rank. More...
void runExitsNormallyTest ()
 Test that a basic simulation works.
void runMaxhTest ()
 Test that mdrun -maxh and restart works.

Public Attributes

int size_
 Number of MPI ranks.
int rank_
 MPI rank of this process.
CommandLinePointer mdrunCaller_
 Object for building the mdrun command line.
TestFileManager fileManager_
 Manages temporary files during the test.

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.
- 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...

Member Function Documentation

void gmx::test::MultiSimTest::organizeMdpFile ( SimulationRunner runner,
const char *  controlVariable,
int  numSteps = 2 

Organize the .mdp file for this rank.

For testing multi-simulation, this .mdp file is more complicated than it needs to be, but it does little harm, and doing it this way allows this function to be re-used for testing replica-exchange.

runnerThe simulation runner that uses the mdp file that is organized.
controlVariableAllows parameterization to work with T, P or (later) lambda as the control variable, by passing a string with "mdp-param = value" such that different paths in init_replica_exchange() are followed.
numStepsNumber of MD steps to perform.

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