Gromacs
2019-rc1
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#include <programs/mdrun/tests/multisimtest.h>
Inherits Test, and WithParamInterface< const char * >.
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. | |
void gmx::test::MultiSimTest::organizeMdpFile | ( | SimulationRunner * | runner, |
const char * | controlVariable, | ||
int | numSteps = 2 |
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) |
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.
runner | The simulation runner that uses the mdp file that is organized. |
controlVariable | Allows 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. |
numSteps | Number of MD steps to perform. |