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39 * Tests for the mdrun -rerun functionality
41 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 * \ingroup module_mdrun_integration_tests
48 #include "gromacs/topology/ifunc.h"
49 #include "gromacs/utility/strconvert.h"
50 #include "gromacs/utility/stringutil.h"
52 #include "testutils/mpitest.h"
53 #include "testutils/simulationdatabase.h"
55 #include "moduletest.h"
56 #include "simulatorcomparison.h"
64 /*! \brief Test fixture base for mdrun -rerun
66 * This test ensures mdrun can run a simulation, writing a trajectory
67 * and matching energies, and reproduce the same energies from a rerun
68 * to within a tight tolerance. It says nothing about whether a rerun
69 * can reproduce energies from a trajectory generated with older code,
70 * since that is not a useful property. Whether mdrun produced correct
71 * energies then and now needs different kinds of testing, but if
72 * true, this test ensures the rerun has the expected property.
74 * The limitations of mdrun and its output means that reproducing the
75 * same energies is currently only meaningful for integration without
76 * thermostats or barostats, however the present form of the test
77 * infrastructure has in-principle support for such, if that is ever
80 * We should also not compare pressure, because with constraints the
81 * non-search steps need a much larger tolerance, and per Issue #1868
82 * we should stop computing pressure in reruns anyway.
84 * Similarly, per 1868, in the present implementation the kinetic
85 * energy quantities are not generally reproducible, either.
87 * The choices for tolerance are arbitrary but sufficient. Rerun does
88 * pair search every frame, so it cannot in general exactly reproduce
89 * quantities from a normal run, because the accumulation order
90 * differs. (Nor does it reproduce pair-search frames exactly,
92 class MdrunRerunTest :
93 public MdrunTestFixture,
94 public ::testing::WithParamInterface<std::tuple<std::string, std::string>>
97 //! Trajectory components to compare
98 static const TrajectoryFrameMatchSettings trajectoryMatchSettings;
101 // Compare box, positions and forces, but not velocities
102 // (velocities are ignored in reruns)
103 const TrajectoryFrameMatchSettings MdrunRerunTest::trajectoryMatchSettings = {
107 ComparisonConditions::MustCompare,
108 ComparisonConditions::NoComparison,
109 ComparisonConditions::MustCompare,
110 MaxNumFrames::compareAllFrames()
113 void executeRerunTest(TestFileManager* fileManager,
114 SimulationRunner* runner,
115 const std::string& simulationName,
116 int numWarningsToTolerate,
117 const MdpFieldValues& mdpFieldValues,
118 const EnergyTermsToCompare& energyTermsToCompare,
119 const TrajectoryComparison& trajectoryComparison)
121 // TODO At some point we should also test PME-only ranks.
122 int numRanksAvailable = getNumberOfTestMpiRanks();
123 if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
126 "Test system '%s' cannot run with %d ranks.\n"
127 "The supported numbers are: %s\n",
128 simulationName.c_str(),
130 reportNumbersOfPpRanksSupported(simulationName).c_str());
135 auto simulator1TrajectoryFileName = fileManager->getTemporaryFilePath("sim1.trr");
136 auto simulator1EdrFileName = fileManager->getTemporaryFilePath("sim1.edr");
137 auto simulator2TrajectoryFileName = fileManager->getTemporaryFilePath("sim2.trr");
138 auto simulator2EdrFileName = fileManager->getTemporaryFilePath("sim2.edr");
141 runner->tprFileName_ = fileManager->getTemporaryFilePath("sim.tpr");
142 runner->useTopGroAndNdxFromDatabase(simulationName);
143 runner->useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
144 auto options = std::vector<SimulationOptionTuple>();
145 if (numWarningsToTolerate > 0)
147 options.emplace_back(SimulationOptionTuple("-maxwarn", std::to_string(numWarningsToTolerate)));
149 runGrompp(runner, options);
152 runner->fullPrecisionTrajectoryFileName_ = simulator1TrajectoryFileName;
153 runner->edrFileName_ = simulator1EdrFileName;
157 runner->fullPrecisionTrajectoryFileName_ = simulator2TrajectoryFileName;
158 runner->edrFileName_ = simulator2EdrFileName;
159 runMdrun(runner, { SimulationOptionTuple("-rerun", simulator1TrajectoryFileName) });
161 // Compare simulation results
162 compareEnergies(simulator1EdrFileName, simulator2EdrFileName, energyTermsToCompare);
163 compareTrajectories(simulator1TrajectoryFileName, simulator2TrajectoryFileName, trajectoryComparison);
166 TEST_P(MdrunRerunTest, WithinTolerances)
168 auto params = GetParam();
169 auto simulationName = std::get<0>(params);
170 auto integrator = std::get<1>(params);
172 formatString("Comparing normal and rerun of simulation '%s' "
173 "with integrator '%s'",
174 simulationName.c_str(),
175 integrator.c_str()));
177 auto mdpFieldValues =
178 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
180 // bd is much less reproducible in a rerun than the other integrators
181 const int toleranceScaleFactor = (integrator == "bd") ? 2 : 1;
182 EnergyTermsToCompare energyTermsToCompare{ {
183 { interaction_function[F_EPOT].longname,
184 relativeToleranceAsPrecisionDependentUlp(
185 10.0, 24 * toleranceScaleFactor, 40 * toleranceScaleFactor) },
188 // Specify how trajectory frame matching must work
189 TrajectoryComparison trajectoryComparison{ trajectoryMatchSettings,
190 TrajectoryComparison::s_defaultTrajectoryTolerances };
192 int numWarningsToTolerate = 0;
193 executeRerunTest(&fileManager_,
196 numWarningsToTolerate,
198 energyTermsToCompare,
199 trajectoryComparison);
202 // TODO The time for OpenCL kernel compilation means these tests time
203 // out. Once that compilation is cached for the whole process, these
204 // tests can run in such configurations.
206 INSTANTIATE_TEST_SUITE_P(
207 NormalMdrunIsReproduced,
209 ::testing::Combine(::testing::Values("argon12", "tip3p5", "alanine_vsite_vacuo"),
210 ::testing::Values("md", "md-vv", "bd", "sd")));
212 INSTANTIATE_TEST_SUITE_P(
213 DISABLED_NormalMdrunIsReproduced,
215 ::testing::Combine(::testing::Values("argon12", "tip3p5", "alanine_vsite_vacuo"),
216 ::testing::Values("md", "md-vv", "bd", "sd")));
219 class MdrunRerunFreeEnergyTest :
220 public MdrunTestFixture,
221 public ::testing::WithParamInterface<std::tuple<std::string, std::string, int>>
225 TEST_P(MdrunRerunFreeEnergyTest, WithinTolerances)
227 auto params = GetParam();
228 auto simulationName = std::get<0>(params);
229 auto integrator = std::get<1>(params);
230 auto initLambdaState = std::get<2>(params);
232 formatString("Comparing normal and rerun of simulation '%s' "
233 "with integrator '%s' for initial lambda state %d",
234 simulationName.c_str(),
238 auto mdpFieldValues =
239 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
240 mdpFieldValues["init-lambda-state"] = toString(initLambdaState);
242 EnergyTermsToCompare energyTermsToCompare{
243 { { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 24, 32) },
244 { interaction_function[F_DVDL_COUL].longname, relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
245 { interaction_function[F_DVDL_VDW].longname, relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
246 { interaction_function[F_DVDL_BONDED].longname,
247 relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
248 { interaction_function[F_DVDL_RESTRAINT].longname,
249 relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) } }
252 // Specify how trajectory frame matching must work
253 TrajectoryComparison trajectoryComparison{ MdrunRerunTest::trajectoryMatchSettings,
254 TrajectoryComparison::s_defaultTrajectoryTolerances };
256 // The md integrator triggers a warning for nearly decoupled
257 // states, which we need to suppress. TODO sometimes?
258 int numWarningsToTolerate = (integrator == "md") ? 1 : 0;
259 executeRerunTest(&fileManager_,
262 numWarningsToTolerate,
264 energyTermsToCompare,
265 trajectoryComparison);
268 // TODO The time for OpenCL kernel compilation means these tests time
269 // out. Once that compilation is cached for the whole process, these
270 // tests can run in such configurations.
272 INSTANTIATE_TEST_SUITE_P(MdrunIsReproduced,
273 MdrunRerunFreeEnergyTest,
274 ::testing::Combine(::testing::Values("nonanol_vacuo"),
275 ::testing::Values("md", "md-vv", "sd"),
276 ::testing::Range(0, 11)));
278 INSTANTIATE_TEST_SUITE_P(DISABLED_MdrunIsReproduced,
279 MdrunRerunFreeEnergyTest,
280 ::testing::Combine(::testing::Values("nonanol_vacuo"),
281 ::testing::Values("md", "md-vv", "sd"),
282 ::testing::Range(0, 11)));