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38 * Tests for the energy minimization functionality.
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun_integration_tests
51 #include <gtest/gtest.h>
53 #include "gromacs/compat/make_unique.h"
54 #include "gromacs/options/filenameoption.h"
55 #include "gromacs/topology/idef.h"
56 #include "gromacs/topology/ifunc.h"
57 #include "gromacs/trajectory/energyframe.h"
58 #include "gromacs/trajectory/trajectoryframe.h"
59 #include "gromacs/utility/basenetwork.h"
60 #include "gromacs/utility/stringutil.h"
62 #include "testutils/mpitest.h"
63 #include "testutils/refdata.h"
64 #include "testutils/simulationdatabase.h"
65 #include "testutils/testasserts.h"
67 #include "energycomparison.h"
68 #include "energyreader.h"
69 #include "moduletest.h"
78 /*! \brief Test fixture base for energy minimizaiton
80 * This test ensures mdrun can run an energy minimization, reaching
81 * a reproducible final energy.
83 * The choices for tolerance are arbitrary but sufficient. */
84 class EnergyMinimizationTest : public MdrunTestFixture,
85 public ::testing::WithParamInterface <
86 std::tuple < std::string, std::string>>
90 /*! \brief Database of empirical tolerances for EM integrators on the various systems. */
91 std::unordered_map<std::string, FloatingPointTolerance> potentialEnergyToleranceForSystem_g =
95 relativeToleranceAsPrecisionDependentUlp(-1, 10, 200)
99 relativeToleranceAsPrecisionDependentUlp(-50, 150, 3800)
103 relativeToleranceAsPrecisionDependentUlp(1000, 100, 100)
106 "alanine_vsite_vacuo",
107 relativeToleranceAsPrecisionDependentUlp(-160, 150, 400)
110 "glycine_no_constraints_vacuo",
111 relativeToleranceAsPrecisionDependentUlp(2000, 100, 100)
115 TEST_P(EnergyMinimizationTest, WithinTolerances)
117 auto params = GetParam();
118 auto simulationName = std::get<0>(params);
119 auto minimizer = std::get<1>(params);
120 SCOPED_TRACE(formatString("Comparing '%s' energy minimization for simulation '%s'",
121 minimizer.c_str(), simulationName.c_str()));
123 // TODO At some point we should also test PME-only ranks.
124 int numRanksAvailable = getNumberOfTestMpiRanks();
125 if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
127 fprintf(stdout, "Test system '%s' cannot run with %d ranks.\n"
128 "The supported numbers are: %s\n",
129 simulationName.c_str(), numRanksAvailable,
130 reportNumbersOfPpRanksSupported(simulationName).c_str());
134 auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
137 mdpFieldValues["nsteps"] = "4";
139 int maxWarningsTolerated = (minimizer == "l-bfgs") ? 1 : 0;
140 // prepare the .tpr file
142 // TODO evolve grompp to report the number of warnings issued, so
143 // tests always expect the right number.
145 caller.append("grompp");
146 caller.addOption("-maxwarn", maxWarningsTolerated);
147 runner_.useTopGroAndNdxFromDatabase(simulationName);
148 runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
149 EXPECT_EQ(0, runner_.callGrompp(caller));
152 // do mdrun, preparing to check the energies later
153 runner_.edrFileName_ = fileManager_.getTemporaryFilePath("minimize.edr");
155 CommandLine mdrunCaller;
156 mdrunCaller.append("mdrun");
157 if (minimizer == "l-bfgs" && getNumberOfTestMpiRanks() > 1)
159 // Ideally we would use this death test, but it is not
160 // stable enough in Jenkins, so we just skip it.
161 //EXPECT_DEATH_IF_SUPPORTED(runner_.callMdrun(mdrunCaller),
162 // "L-BFGS minimization only supports a single rank");
167 ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
171 EnergyTolerances energiesToMatch
174 interaction_function[F_EPOT].longname, potentialEnergyToleranceForSystem_g.at(simulationName)
178 TestReferenceData refData;
179 auto checker = refData.rootChecker()
180 .checkCompound("Simulation", simulationName)
181 .checkCompound("Minimizer", minimizer);
182 checkEnergiesAgainstReferenceData(runner_.edrFileName_,
187 //! Containers of systems and integrators to test.
189 std::vector<std::string> unconstrainedSystemsToTest_g = { "argon12", "glycine_no_constraints_vacuo" };
190 std::vector<std::string> minimizersToTest_g = { "steep", "cg", "l-bfgs" };
192 std::vector<std::string> constrainedSystemsToTest_g = { "tip3p5", "glycine_vacuo", "alanine_vsite_vacuo" };
193 std::vector<std::string> minimizersToTestWithConstraints_g = { "steep", "cg" };
196 // The time for OpenCL kernel compilation means these tests might time
197 // out. If that proves to be a problem, these can be disabled for
198 // OpenCL builds. However, once that compilation is cached for the
199 // lifetime of the whole test binary process, these tests should run in
200 // such configurations.
201 INSTANTIATE_TEST_CASE_P(MinimizersWorkWithConstraints, EnergyMinimizationTest,
202 ::testing::Combine(::testing::ValuesIn(constrainedSystemsToTest_g),
203 ::testing::ValuesIn(minimizersToTestWithConstraints_g)));
204 INSTANTIATE_TEST_CASE_P(MinimizersWork, EnergyMinimizationTest,
205 ::testing::Combine(::testing::ValuesIn(unconstrainedSystemsToTest_g),
206 ::testing::ValuesIn(minimizersToTest_g)));