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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/stringutil.h"
51 #include "testutils/mpitest.h"
52 #include "testutils/simulationdatabase.h"
54 #include "moduletest.h"
55 #include "simulatorcomparison.h"
63 /*! \brief Test fixture base for mdrun -rerun
65 * This test ensures mdrun can run a simulation, writing a trajectory
66 * and matching energies, and reproduce the same energies from a rerun
67 * to within a tight tolerance. It says nothing about whether a rerun
68 * can reproduce energies from a trajectory generated with older code,
69 * since that is not a useful property. Whether mdrun produced correct
70 * energies then and now needs different kinds of testing, but if
71 * true, this test ensures the rerun has the expected property.
73 * The limitations of mdrun and its output means that reproducing the
74 * same energies is currently only meaningful for integration without
75 * thermostats or barostats, however the present form of the test
76 * infrastructure has in-principle support for such, if that is ever
79 * We should also not compare pressure, because with constraints the
80 * non-search steps need a much larger tolerance, and per Issue #1868
81 * we should stop computing pressure in reruns anyway.
83 * Similarly, per 1868, in the present implementation the kinetic
84 * energy quantities are not generally reproducible, either.
86 * The choices for tolerance are arbitrary but sufficient. Rerun does
87 * pair search every frame, so it cannot in general exactly reproduce
88 * quantities from a normal run, because the accumulation order
89 * differs. (Nor does it reproduce pair-search frames exactly,
91 class MdrunRerunTest :
92 public MdrunTestFixture,
93 public ::testing::WithParamInterface<std::tuple<std::string, std::string>>
96 //! Trajectory components to compare
97 static const TrajectoryFrameMatchSettings trajectoryMatchSettings;
100 // Compare box, positions and forces, but not velocities
101 // (velocities are ignored in reruns)
102 const TrajectoryFrameMatchSettings MdrunRerunTest::trajectoryMatchSettings = {
106 ComparisonConditions::MustCompare,
107 ComparisonConditions::NoComparison,
108 ComparisonConditions::MustCompare,
109 MaxNumFrames::compareAllFrames()
112 void executeRerunTest(TestFileManager* fileManager,
113 SimulationRunner* runner,
114 const std::string& simulationName,
115 int numWarningsToTolerate,
116 const MdpFieldValues& mdpFieldValues,
117 const EnergyTermsToCompare& energyTermsToCompare,
118 const TrajectoryComparison& trajectoryComparison)
120 // TODO At some point we should also test PME-only ranks.
121 int numRanksAvailable = getNumberOfTestMpiRanks();
122 if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
125 "Test system '%s' cannot run with %d ranks.\n"
126 "The supported numbers are: %s\n",
127 simulationName.c_str(),
129 reportNumbersOfPpRanksSupported(simulationName).c_str());
134 auto simulator1TrajectoryFileName = fileManager->getTemporaryFilePath("sim1.trr");
135 auto simulator1EdrFileName = fileManager->getTemporaryFilePath("sim1.edr");
136 auto simulator2TrajectoryFileName = fileManager->getTemporaryFilePath("sim2.trr");
137 auto simulator2EdrFileName = fileManager->getTemporaryFilePath("sim2.edr");
140 runner->tprFileName_ = fileManager->getTemporaryFilePath("sim.tpr");
141 runner->useTopGroAndNdxFromDatabase(simulationName);
142 runner->useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
143 auto options = std::vector<SimulationOptionTuple>();
144 if (numWarningsToTolerate > 0)
146 options.emplace_back(SimulationOptionTuple("-maxwarn", std::to_string(numWarningsToTolerate)));
148 runGrompp(runner, options);
151 runner->fullPrecisionTrajectoryFileName_ = simulator1TrajectoryFileName;
152 runner->edrFileName_ = simulator1EdrFileName;
156 runner->fullPrecisionTrajectoryFileName_ = simulator2TrajectoryFileName;
157 runner->edrFileName_ = simulator2EdrFileName;
158 runMdrun(runner, { SimulationOptionTuple("-rerun", simulator1TrajectoryFileName) });
160 // Compare simulation results
161 compareEnergies(simulator1EdrFileName, simulator2EdrFileName, energyTermsToCompare);
162 compareTrajectories(simulator1TrajectoryFileName, simulator2TrajectoryFileName, trajectoryComparison);
165 TEST_P(MdrunRerunTest, WithinTolerances)
167 auto params = GetParam();
168 auto simulationName = std::get<0>(params);
169 auto integrator = std::get<1>(params);
171 formatString("Comparing normal and rerun of simulation '%s' "
172 "with integrator '%s'",
173 simulationName.c_str(),
174 integrator.c_str()));
176 auto mdpFieldValues =
177 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
179 // bd is much less reproducible in a rerun than the other integrators
180 const int toleranceScaleFactor = (integrator == "bd") ? 2 : 1;
181 EnergyTermsToCompare energyTermsToCompare{ {
182 { interaction_function[F_EPOT].longname,
183 relativeToleranceAsPrecisionDependentUlp(
184 10.0, 24 * toleranceScaleFactor, 40 * toleranceScaleFactor) },
187 // Specify how trajectory frame matching must work
188 TrajectoryComparison trajectoryComparison{ trajectoryMatchSettings,
189 TrajectoryComparison::s_defaultTrajectoryTolerances };
191 int numWarningsToTolerate = 0;
192 executeRerunTest(&fileManager_,
195 numWarningsToTolerate,
197 energyTermsToCompare,
198 trajectoryComparison);
201 // TODO The time for OpenCL kernel compilation means these tests time
202 // out. Once that compilation is cached for the whole process, these
203 // tests can run in such configurations.
205 INSTANTIATE_TEST_CASE_P(
206 NormalMdrunIsReproduced,
208 ::testing::Combine(::testing::Values("argon12", "tip3p5", "alanine_vsite_vacuo"),
209 ::testing::Values("md", "md-vv", "bd", "sd")));
211 INSTANTIATE_TEST_CASE_P(
212 DISABLED_NormalMdrunIsReproduced,
214 ::testing::Combine(::testing::Values("argon12", "tip3p5", "alanine_vsite_vacuo"),
215 ::testing::Values("md", "md-vv", "bd", "sd")));
218 class MdrunRerunFreeEnergyTest :
219 public MdrunTestFixture,
220 public ::testing::WithParamInterface<std::tuple<std::string, std::string, int>>
224 TEST_P(MdrunRerunFreeEnergyTest, WithinTolerances)
226 auto params = GetParam();
227 auto simulationName = std::get<0>(params);
228 auto integrator = std::get<1>(params);
229 auto initLambdaState = std::get<2>(params);
231 formatString("Comparing normal and rerun of simulation '%s' "
232 "with integrator '%s' for initial lambda state %d",
233 simulationName.c_str(),
237 auto mdpFieldValues =
238 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
239 mdpFieldValues["other"] += formatString("\ninit-lambda-state = %d", initLambdaState);
241 EnergyTermsToCompare energyTermsToCompare{
242 { { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 24, 32) },
243 { interaction_function[F_DVDL_COUL].longname, relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
244 { interaction_function[F_DVDL_VDW].longname, relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
245 { interaction_function[F_DVDL_BONDED].longname,
246 relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
247 { interaction_function[F_DVDL_RESTRAINT].longname,
248 relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) } }
251 // Specify how trajectory frame matching must work
252 TrajectoryComparison trajectoryComparison{ MdrunRerunTest::trajectoryMatchSettings,
253 TrajectoryComparison::s_defaultTrajectoryTolerances };
255 // The md integrator triggers a warning for nearly decoupled
256 // states, which we need to suppress. TODO sometimes?
257 int numWarningsToTolerate = (integrator == "md") ? 1 : 0;
258 executeRerunTest(&fileManager_,
261 numWarningsToTolerate,
263 energyTermsToCompare,
264 trajectoryComparison);
267 // TODO The time for OpenCL kernel compilation means these tests time
268 // out. Once that compilation is cached for the whole process, these
269 // tests can run in such configurations.
271 INSTANTIATE_TEST_CASE_P(MdrunIsReproduced,
272 MdrunRerunFreeEnergyTest,
273 ::testing::Combine(::testing::Values("nonanol_vacuo"),
274 ::testing::Values("md", "md-vv", "sd"),
275 ::testing::Range(0, 11)));
277 INSTANTIATE_TEST_CASE_P(DISABLED_MdrunIsReproduced,
278 MdrunRerunFreeEnergyTest,
279 ::testing::Combine(::testing::Values("nonanol_vacuo"),
280 ::testing::Values("md", "md-vv", "sd"),
281 ::testing::Range(0, 11)));