Gromacs  2020.4
 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>

Inherits Test, and WithParamInterface< const char * >.

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

Description

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.
 

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.

Parameters
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: