/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2018, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/* Can't test multi-sim without multiple ranks. */
return;
}
+ SimulationRunner runner(&fileManager_);
+ runner.useTopGroAndNdxFromDatabase("spc2");
const char *pcoupl = GetParam();
// Do some different small numbers of steps in each simulation
int numSteps = rank_ % 4;
- organizeMdpFile(pcoupl, numSteps);
+ organizeMdpFile(&runner, pcoupl, numSteps);
/* Call grompp on every rank - the standard callGrompp() only runs
grompp on rank 0. */
- EXPECT_EQ(0, runner_.callGromppOnThisRank());
+ EXPECT_EQ(0, runner.callGromppOnThisRank());
- // mdrun names the files without the rank suffix
- runner_.tprFileName_ = mdrunTprFileName_;
- // TODO it would be preferable to be able to assert no error was given
- ASSERT_EQ(0, runner_.callMdrun(*mdrunCaller_));
+ ASSERT_EQ(0, runner.callMdrun(*mdrunCaller_));
}
/* Note, not all preprocessor implementations nest macro expansions
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2018, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
* \brief
* Tests for the mdrun multi-simulation functionality
*
- * \todo Test mdrun -multidir also
- *
* \author Mark Abraham <mark.j.abraham@gmail.com>
* \ingroup module_mdrun_integration_tests
*/
MultiSimTest::MultiSimTest() : size_(gmx_node_num()),
rank_(gmx_node_rank()),
- mdrunCaller_(new CommandLine)
+ mdrunCaller_(new CommandLine),
+ fileManager_()
{
- runner_.mdpInputFileName_ = fileManager_.getTemporaryFilePath(formatString("input%d.mdp", rank_));
- runner_.mdpOutputFileName_ = fileManager_.getTemporaryFilePath(formatString("output%d.mdp", rank_));
-
- /* grompp needs to name the .tpr file so that when mdrun appends
- the MPI rank, it will find the right file. If we just used
- "%d.tpr" then \c TestFileManager prefixes that with an
- underscore. Then, there is no way for mdrun to be told the
- right name, because if you add the underscore manually, you get
- a second one from \c TestFileManager. However, it's easy to
- just start the suffix with "topol" in both cases. */
- runner_.tprFileName_ = fileManager_.getTemporaryFilePath(formatString("topol%d.tpr", rank_));
- mdrunTprFileName_ = fileManager_.getTemporaryFilePath("topol.tpr");
+ const char *directoryNameFormat = "sim_%d";
- runner_.useTopGroAndNdxFromDatabase("spc2");
+ // Modify the file manager to have a temporary directory unique to
+ // each simulation. No need to have a mutex on this, nobody else
+ // can access the fileManager_ yet because we only just
+ // constructed it.
+ std::string originalTempDirectory = fileManager_.getOutputTempDirectory();
+ std::string newTempDirectory = Path::join(originalTempDirectory, formatString(directoryNameFormat, rank_));
+ Directory::create(newTempDirectory);
+ fileManager_.setOutputTempDirectory(newTempDirectory);
mdrunCaller_->append("mdrun");
- mdrunCaller_->addOption("-multi", size_);
+ mdrunCaller_->addOption("-multidir");
+ for (int i = 0; i != size_; ++i)
+ {
+ mdrunCaller_->append(Path::join(originalTempDirectory, formatString(directoryNameFormat, i)));
+ }
}
-void MultiSimTest::organizeMdpFile(const char *controlVariable,
- int numSteps)
+void MultiSimTest::organizeMdpFile(SimulationRunner *runner,
+ const char *controlVariable,
+ int numSteps)
{
const real baseTemperature = 298;
const real basePressure = 1;
replica exchange to occur. */
std::max(baseTemperature - 10 * rank_, real(0)),
controlVariable);
- runner_.useStringAsMdpFile(mdpFileContents);
+ runner->useStringAsMdpFile(mdpFileContents);
}
void MultiSimTest::runExitsNormallyTest()
return;
}
+ SimulationRunner runner(&fileManager_);
+ runner.useTopGroAndNdxFromDatabase("spc2");
+
const char *pcoupl = GetParam();
- organizeMdpFile(pcoupl);
+ organizeMdpFile(&runner, pcoupl);
/* Call grompp on every rank - the standard callGrompp() only runs
grompp on rank 0. */
- EXPECT_EQ(0, runner_.callGromppOnThisRank());
+ EXPECT_EQ(0, runner.callGromppOnThisRank());
- // mdrun names the files without the rank suffix
- runner_.tprFileName_ = mdrunTprFileName_;
- ASSERT_EQ(0, runner_.callMdrun(*mdrunCaller_));
+ ASSERT_EQ(0, runner.callMdrun(*mdrunCaller_));
}
void MultiSimTest::runMaxhTest()
return;
}
- TerminationHelper helper(&fileManager_, mdrunCaller_.get(), &runner_);
+ SimulationRunner runner(&fileManager_);
+ runner.useTopGroAndNdxFromDatabase("spc2");
+
+ TerminationHelper helper(&fileManager_, mdrunCaller_.get(), &runner);
// Make sure -maxh has a chance to propagate
int numSteps = 100;
- organizeMdpFile("pcoupl = no", numSteps);
+ organizeMdpFile(&runner, "pcoupl = no", numSteps);
/* Call grompp on every rank - the standard callGrompp() only runs
grompp on rank 0. */
- EXPECT_EQ(0, runner_.callGromppOnThisRank());
-
- // mdrun names the files without the rank suffix
- runner_.tprFileName_ = mdrunTprFileName_;
+ EXPECT_EQ(0, runner.callGromppOnThisRank());
- // The actual output checkpoint file gets a rank suffix, so
- // handle that in the expected result.
- std::string expectedCptFileName
- = Path::concatenateBeforeExtension(runner_.cptFileName_, formatString("%d", rank_));
- helper.runFirstMdrun(expectedCptFileName);
+ helper.runFirstMdrun(runner.cptFileName_);
helper.runSecondMdrun();
}
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2018, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
*
* \ingroup module_mdrun_integration_tests
*/
-class MultiSimTest : public gmx::test::ParameterizedMdrunTestFixture
+class MultiSimTest : public ::testing::Test,
+ public ::testing::WithParamInterface<const char *>
{
public:
//! Constructor
* and doing it this way allows this function to be re-used
* for testing replica-exchange.
*
+ * \param runner The simulation runner that uses the
+ * mdp file that is organized.
* \param 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.
* \param numSteps Number of MD steps to perform.
*/
- void organizeMdpFile(const char *controlVariable,
- int numSteps = 2);
+ void organizeMdpFile(SimulationRunner *runner,
+ const char *controlVariable,
+ int numSteps = 2);
//! Test that a basic simulation works
void runExitsNormallyTest();
//! Test that mdrun -maxh and restart works
int rank_;
//! Object for building the mdrun command line
CommandLinePointer mdrunCaller_;
- //! Name of .tpr file to be used by mdrun
- std::string mdrunTprFileName_;
+ //! Manages temporary files during the test.
+ TestFileManager fileManager_;
};
} // namespace
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff