Gromacs  2024.2
 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

bool mpiSetupValid () const
 Check whether the MPI setup is valid. More...
void organizeMdpFile (SimulationRunner *runner, IntegrationAlgorithm integrator, TemperatureCoupling tcoupl, PressureCoupling pcoupl, int numSteps, bool doRegression) const
 Organize the .mdp file for this rank. More...
void runGrompp (SimulationRunner *runner, int numSteps=2, bool doRegression=false, int maxWarnings=0) const
 Run grompp on the ranks that need to run it. 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.
int numRanksPerSimulation_
 Number of ranks per simulation.
int simulationNumber_
 The simulation this rank belongs to (equal to int( rank_ / numRanksPerSimulation_))
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 SetUpTestSuite ()
 Per-test-case setup for lengthy processes that need run only once.
static void TearDownTestSuite ()
 Per-test-case tear down.
- 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 > 
 Hardware information object. More...

Member Function Documentation

bool gmx::test::MultiSimTest::mpiSetupValid ( ) const

Check whether the MPI setup is valid.

Excludes MPI setups which are not supported by multi-sim

void gmx::test::MultiSimTest::organizeMdpFile ( SimulationRunner runner,
IntegrationAlgorithm  integrator,
TemperatureCoupling  tcoupl,
PressureCoupling  pcoupl,
int  numSteps,
bool  doRegression 
) const

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.

The mdp options, specifically the temperature and pressure coupling, allow parameterization to work with T, P or (later) lambda as the control variable, by passing a string with a value for the respective mdp option such that different paths in init_replica_exchange() are followed.

runnerThe simulation runner that uses the mdp file that is organized.
integratorValue for the mdp option integrator
tcouplValue for the mdp option tcoupl
pcouplValue for the mdp option pcoupl
numStepsNumber of MD steps to perform.
doRegressionWhether the mdp file will be used for regression tests, request use of reproducible parameters
void gmx::test::MultiSimTest::runGrompp ( SimulationRunner runner,
int  numSteps = 2,
bool  doRegression = false,
int  maxWarnings = 0 
) const

Run grompp on the ranks that need to run it.

Adds an MPI barrier to ensure that all ranks have written before returning

runnerThe simulation runner to run grompp on
numStepsNumber of MD steps to perform
doRegressionWhether to write trajectories during the simulation
maxWarningsNumber of grompp warning tolerated

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