::testing::Values(TemperatureCoupling::VRescale),
::testing::Values(PressureCoupling::No)));
-/*! \brief Return replica exchange related output from logfile
- *
- * All replica exchange related output in log files start with 'Repl',
- * making extraction easy. This function also removes the printing of
- * energy differences, as the log files are compared exactly, and
- * energy differences will slightly vary between runs.
- *
- * \param logFileName Name of log file
- * \return Replica exchange related output in log file
- */
-static std::string getReplicaExchangeOutputFromLogFile(const std::string& logFileName)
-{
- TextInputFile logFile(logFileName);
- std::string replExOutput;
- std::string line;
- while (logFile.readLine(&line))
- {
- // All replica exchange output lines starts with "Repl"
- if (startsWith(line, "Repl"))
- {
- // This is an exact comparison, so we can't compare the energies which
- // are slightly different per run. Energies are tested later.
- const auto pos = line.find("dE_term");
- if (pos != std::string::npos)
- {
- line.replace(line.begin() + pos, line.end(), "[ not checked ]\n");
- }
- replExOutput.append(line);
- }
- }
- return replExOutput;
-}
-
-//! Convenience typedef
-typedef MultiSimTest ReplicaExchangeRegressionTest;
-
-/* Run replica exchange simulations, compare to reference data
- *
- * Reference data generated by
- *
- * GROMACS version: 2022-dev
- * Precision: single and double (separate reference data)
- * Memory model: 64 bit
- * MPI library: MPI
- * OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
- * GPU support: disabled
- * SIMD instructions: AVX2_256
- * FFT library: fftw-3.3.9-sse2-avx
- * RDTSCP usage: enabled
- * TNG support: enabled
- * Hwloc support: disabled
- * Tracing support: disabled
- * C compiler: /usr/local/bin/mpicc Clang 8.0.1
- * C++ compiler: /usr/local/bin/mpic++ Clang 8.0.1
- *
- */
-TEST_P(ReplicaExchangeRegressionTest, WithinTolerances)
-{
- if (!mpiSetupValid())
- {
- // Can't test multi-sim without multiple simulations
- return;
- }
-
- if (size_ != 4)
- {
- // Results are depending on number of ranks, and we can't have reference
- // data for all cases. Restricting the regression tests to runs with 4 ranks.
- // This allows testing 4 replicas with single rank, or 2 replicas with 2 ranks each.
- return;
- }
- const auto& tcoupl = std::get<2>(GetParam());
- const auto& pcoupl = std::get<3>(GetParam());
-
- const int numSteps = 16;
- const int exchangePeriod = 4;
- // grompp warns about generating velocities and using parrinello-rahman
- const int maxWarnings = (pcoupl == PressureCoupling::ParrinelloRahman ? 1 : 0);
-
- mdrunCaller_->addOption("-replex", exchangePeriod);
- // Seeds need to be reproducible for regression, but can be different per simulation
- mdrunCaller_->addOption("-reseed", 98713 + simulationNumber_);
-
- SimulationRunner runner(&fileManager_);
- runner.useTopGroAndNdxFromDatabase("tip3p5");
-
- runGrompp(&runner, numSteps, true, maxWarnings);
- ASSERT_EQ(0, runner.callMdrun(*mdrunCaller_));
-
-#if GMX_LIB_MPI
- // Make sure all simulations are finished before checking the results.
- MPI_Barrier(MdrunTestFixtureBase::communicator_);
-#endif
-
- // We only test simulation results on one rank to avoid problems with reference file access.
- if (rank_ == 0)
- {
- // Create reference data helper object
- TestReferenceData refData;
-
- // Specify how energy trajectory comparison must work
- const auto hasConservedField =
- !(tcoupl == TemperatureCoupling::No && pcoupl == PressureCoupling::No);
- // Tolerances copied from simulator tests
- EnergyTermsToCompare energyTermsToCompare{ {
- { interaction_function[F_EPOT].longname,
- relativeToleranceAsPrecisionDependentUlp(60.0, 200, 160) },
- { interaction_function[F_EKIN].longname,
- relativeToleranceAsPrecisionDependentUlp(60.0, 200, 160) },
- } };
- if (hasConservedField)
- {
- energyTermsToCompare.emplace(interaction_function[F_ECONSERVED].longname,
- relativeToleranceAsPrecisionDependentUlp(50.0, 100, 80));
- }
- if (pcoupl != PressureCoupling::No)
- {
- energyTermsToCompare.emplace("Volume",
- relativeToleranceAsPrecisionDependentUlp(10.0, 200, 160));
- }
-
- // Specify how trajectory frame matching must work.
- const TrajectoryFrameMatchSettings trajectoryMatchSettings{ true,
- true,
- true,
- ComparisonConditions::MustCompare,
- ComparisonConditions::MustCompare,
- ComparisonConditions::MustCompare,
- MaxNumFrames::compareAllFrames() };
- TrajectoryTolerances trajectoryTolerances = TrajectoryComparison::s_defaultTrajectoryTolerances;
- // By default, velocity tolerance is MUCH tighter than force tolerance
- trajectoryTolerances.velocities = trajectoryTolerances.forces;
- // Build the functor that will compare reference and test
- // trajectory frames in the chosen way.
- TrajectoryComparison trajectoryComparison{ trajectoryMatchSettings, trajectoryTolerances };
-
- // Loop over simulations
- for (int simulationNumber = 0; simulationNumber < (size_ / numRanksPerSimulation_);
- simulationNumber++)
- {
- TestReferenceChecker simulationChecker(refData.rootChecker().checkCompound(
- "Simulation", formatString("Replica %d", simulationNumber)));
-
- const auto logFileName =
- std::regex_replace(runner.logFileName_,
- std::regex(formatString("sim_%d", simulationNumber_)),
- formatString("sim_%d", simulationNumber));
- const auto energyFileName =
- std::regex_replace(runner.edrFileName_,
- std::regex(formatString("sim_%d", simulationNumber_)),
- formatString("sim_%d", simulationNumber));
- const auto trajectoryFileName =
- std::regex_replace(runner.fullPrecisionTrajectoryFileName_,
- std::regex(formatString("sim_%d", simulationNumber_)),
- formatString("sim_%d", simulationNumber));
-
- // Check log replica exchange related output (contains exchange statistics)
- auto replicaExchangeOutputChecker =
- simulationChecker.checkCompound("ReplExOutput", "Output");
- const auto replExOutput = getReplicaExchangeOutputFromLogFile(logFileName);
- replicaExchangeOutputChecker.checkTextBlock(replExOutput, "Replica Exchange Output");
-
- // Check that the energies agree with the refdata within tolerance.
- checkEnergiesAgainstReferenceData(energyFileName, energyTermsToCompare, &simulationChecker);
-
- // Check that the trajectories agree with the refdata within tolerance.
- checkTrajectoryAgainstReferenceData(trajectoryFileName, trajectoryComparison, &simulationChecker);
-
- } // end loop over simulations
- } // end testing simulations on one rank
-
-#if GMX_LIB_MPI
- // Make sure testing is complete before returning - ranks delete temporary files on exit
- MPI_Barrier(MdrunTestFixtureBase::communicator_);
-#endif
-}
-
-/*! \brief Helper struct printing custom test name
- *
- * Regression test results not only depend on the test parameters, but
- * also on the total number of ranks and the precision. Names must
- * reflect that to identify correct reference data.
- */
-struct PrintReplicaExchangeParametersToString
-{
- template<class ParamType>
- std::string operator()(const testing::TestParamInfo<ParamType>& parameter) const
- {
- auto testIdentifier =
- formatString("ReplExRegression_%s_%s_%s_%dRanks_%dRanksPerSimulation_%s",
- enumValueToString(std::get<1>(parameter.param)),
- enumValueToString(std::get<2>(parameter.param)),
- enumValueToString(std::get<3>(parameter.param)),
- gmx_node_num(),
- static_cast<int>(std::get<0>(parameter.param)),
- GMX_DOUBLE ? "d" : "s");
- // Valid GTest names cannot include hyphens
- testIdentifier.erase(std::remove(testIdentifier.begin(), testIdentifier.end(), '-'),
- testIdentifier.end());
- return testIdentifier;
- }
-};
-
-#if GMX_LIB_MPI
-INSTANTIATE_TEST_SUITE_P(
- ReplicaExchangeIsEquivalentToReferenceLeapFrog,
- ReplicaExchangeRegressionTest,
- ::testing::Combine(::testing::Values(NumRanksPerSimulation(1), NumRanksPerSimulation(2)),
- ::testing::Values(IntegrationAlgorithm::MD),
- ::testing::Values(TemperatureCoupling::VRescale, TemperatureCoupling::NoseHoover),
- ::testing::Values(PressureCoupling::CRescale, PressureCoupling::ParrinelloRahman)),
- PrintReplicaExchangeParametersToString());
-INSTANTIATE_TEST_SUITE_P(ReplicaExchangeIsEquivalentToReferenceVelocityVerlet,
- ReplicaExchangeRegressionTest,
- ::testing::Combine(::testing::Values(NumRanksPerSimulation(1),
- NumRanksPerSimulation(2)),
- ::testing::Values(IntegrationAlgorithm::VV),
- ::testing::Values(TemperatureCoupling::NoseHoover),
- ::testing::Values(PressureCoupling::No)),
- PrintReplicaExchangeParametersToString());
-#else
-INSTANTIATE_TEST_SUITE_P(
- DISABLED_ReplicaExchangeIsEquivalentToReferenceLeapFrog,
- ReplicaExchangeRegressionTest,
- ::testing::Combine(::testing::Values(NumRanksPerSimulation(1), NumRanksPerSimulation(2)),
- ::testing::Values(IntegrationAlgorithm::MD),
- ::testing::Values(TemperatureCoupling::VRescale, TemperatureCoupling::NoseHoover),
- ::testing::Values(PressureCoupling::CRescale, PressureCoupling::ParrinelloRahman)),
- PrintReplicaExchangeParametersToString());
-INSTANTIATE_TEST_SUITE_P(DISABLED_ReplicaExchangeIsEquivalentToReferenceVelocityVerlet,
- ReplicaExchangeRegressionTest,
- ::testing::Combine(::testing::Values(NumRanksPerSimulation(1),
- NumRanksPerSimulation(2)),
- ::testing::Values(IntegrationAlgorithm::VV),
- ::testing::Values(TemperatureCoupling::NoseHoover),
- ::testing::Values(PressureCoupling::No)),
- PrintReplicaExchangeParametersToString());
-#endif
} // namespace test
} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff