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39 * Tests for the mdrun multi-simulation functionality
41 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 * \ingroup module_mdrun_integration_tests
46 #include "multisimtest.h"
53 #include <gtest/gtest.h>
55 #include "gromacs/mdtypes/md_enums.h"
56 #include "gromacs/utility/basenetwork.h"
57 #include "gromacs/utility/gmxassert.h"
58 #include "gromacs/utility/path.h"
59 #include "gromacs/utility/real.h"
60 #include "gromacs/utility/stringutil.h"
62 #include "testutils/cmdlinetest.h"
64 #include "moduletest.h"
65 #include "terminationhelper.h"
72 MultiSimTest::MultiSimTest() :
73 size_(gmx_node_num()),
74 rank_(gmx_node_rank()),
75 numRanksPerSimulation_(std::get<0>(GetParam())),
76 simulationNumber_(rank_ / numRanksPerSimulation_),
77 mdrunCaller_(new CommandLine)
80 // Zero or less ranks doesn't make sense
81 GMX_RELEASE_ASSERT(numRanksPerSimulation_ > 0, "Invalid number of ranks per simulation.");
83 const char* directoryNameFormat = "sim_%d";
85 // Modify the file manager to have a temporary directory unique to
86 // each simulation. No need to have a mutex on this, nobody else
87 // can access the fileManager_ yet because we only just
89 std::string originalTempDirectory = fileManager_.getOutputTempDirectory();
90 std::string newTempDirectory =
91 Path::join(originalTempDirectory, formatString(directoryNameFormat, simulationNumber_));
92 if (rank_ % numRanksPerSimulation_ == 0)
94 // Only one rank per simulation creates directory
95 Directory::create(newTempDirectory);
98 // Make sure directories got created.
99 MPI_Barrier(MdrunTestFixtureBase::communicator_);
101 fileManager_.setOutputTempDirectory(newTempDirectory);
103 mdrunCaller_->append("mdrun");
104 mdrunCaller_->addOption("-multidir");
105 for (int i = 0; i < size_ / numRanksPerSimulation_; ++i)
107 mdrunCaller_->append(Path::join(originalTempDirectory, formatString(directoryNameFormat, i)));
111 bool MultiSimTest::mpiSetupValid() const
113 // Single simulation case is not implemented in multi-sim
114 const bool haveAtLeastTwoSimulations = ((size_ / numRanksPerSimulation_) >= 2);
115 // Mdrun will throw error if simulations don't have identical number of ranks
116 const bool simulationsHaveIdenticalRankNumber = ((size_ % numRanksPerSimulation_) == 0);
118 return (haveAtLeastTwoSimulations && simulationsHaveIdenticalRankNumber);
121 void MultiSimTest::organizeMdpFile(SimulationRunner* runner,
122 IntegrationAlgorithm integrator,
123 TemperatureCoupling tcoupl,
124 PressureCoupling pcoupl,
127 GMX_RELEASE_ASSERT(mpiSetupValid(), "Creating the mdp file without valid MPI setup is useless.");
128 const real baseTemperature = 298;
129 const real basePressure = 1;
130 std::string mdpFileContents = formatString(
136 "nstcalcenergy = 1\n"
140 // pressure coupling (if active)
143 "compressibility = 4.5e-5\n"
144 // velocity generation
147 enumValueToString(integrator),
148 enumValueToString(tcoupl),
149 enumValueToString(pcoupl),
151 baseTemperature + 0.0001 * rank_,
152 basePressure * std::pow(1.01, rank_),
153 /* Set things up so that the initial KE decreases with
154 increasing replica number, so that the (identical)
155 starting PE decreases on the first step more for the
156 replicas with higher number, which will tend to force
157 replica exchange to occur. */
158 std::max(baseTemperature - 10 * rank_, real(0)));
159 runner->useStringAsMdpFile(mdpFileContents);
162 void MultiSimTest::runGrompp(SimulationRunner* runner, int numSteps) const
164 // Call grompp once per simulation
165 if (rank_ % numRanksPerSimulation_ == 0)
167 const auto& simulator = std::get<1>(GetParam());
168 const auto& tcoupl = std::get<2>(GetParam());
169 const auto& pcoupl = std::get<3>(GetParam());
170 organizeMdpFile(runner, simulator, tcoupl, pcoupl, numSteps);
171 EXPECT_EQ(0, runner->callGromppOnThisRank());
175 // Make sure simulation masters have written the .tpr file before other ranks try to read it.
176 MPI_Barrier(MdrunTestFixtureBase::communicator_);
180 void MultiSimTest::runExitsNormallyTest()
182 if (!mpiSetupValid())
184 // Can't test multi-sim without multiple simulations
188 SimulationRunner runner(&fileManager_);
189 runner.useTopGroAndNdxFromDatabase("spc2");
193 ASSERT_EQ(0, runner.callMdrun(*mdrunCaller_));
196 void MultiSimTest::runMaxhTest()
198 if (!mpiSetupValid())
200 // Can't test multi-sim without multiple simulations
204 SimulationRunner runner(&fileManager_);
205 runner.useTopGroAndNdxFromDatabase("spc2");
207 TerminationHelper helper(&fileManager_, mdrunCaller_.get(), &runner);
208 // Make sure -maxh has a chance to propagate
210 runGrompp(&runner, numSteps);
212 helper.runFirstMdrun(runner.cptFileName_);
213 helper.runSecondMdrun();