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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
111 void executeRerunTest(TestFileManager* fileManager,
112 SimulationRunner* runner,
113 const std::string& simulationName,
114 int numWarningsToTolerate,
115 const MdpFieldValues& mdpFieldValues,
116 const EnergyTermsToCompare& energyTermsToCompare,
117 const TrajectoryComparison& trajectoryComparison)
119 // TODO At some point we should also test PME-only ranks.
120 int numRanksAvailable = getNumberOfTestMpiRanks();
121 if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
124 "Test system '%s' cannot run with %d ranks.\n"
125 "The supported numbers are: %s\n",
126 simulationName.c_str(), numRanksAvailable,
127 reportNumbersOfPpRanksSupported(simulationName).c_str());
132 auto simulator1TrajectoryFileName = fileManager->getTemporaryFilePath("sim1.trr");
133 auto simulator1EdrFileName = fileManager->getTemporaryFilePath("sim1.edr");
134 auto simulator2TrajectoryFileName = fileManager->getTemporaryFilePath("sim2.trr");
135 auto simulator2EdrFileName = fileManager->getTemporaryFilePath("sim2.edr");
138 runner->tprFileName_ = fileManager->getTemporaryFilePath("sim.tpr");
139 runner->useTopGroAndNdxFromDatabase(simulationName);
140 runner->useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
141 auto options = std::vector<SimulationOptionTuple>();
142 if (numWarningsToTolerate > 0)
144 options.emplace_back(SimulationOptionTuple("-maxwarn", std::to_string(numWarningsToTolerate)));
146 runGrompp(runner, options);
149 runner->fullPrecisionTrajectoryFileName_ = simulator1TrajectoryFileName;
150 runner->edrFileName_ = simulator1EdrFileName;
154 runner->fullPrecisionTrajectoryFileName_ = simulator2TrajectoryFileName;
155 runner->edrFileName_ = simulator2EdrFileName;
156 runMdrun(runner, { SimulationOptionTuple("-rerun", simulator1TrajectoryFileName) });
158 // Compare simulation results
159 compareEnergies(simulator1EdrFileName, simulator2EdrFileName, energyTermsToCompare);
160 compareTrajectories(simulator1TrajectoryFileName, simulator2TrajectoryFileName, trajectoryComparison);
163 TEST_P(MdrunRerunTest, WithinTolerances)
165 auto params = GetParam();
166 auto simulationName = std::get<0>(params);
167 auto integrator = std::get<1>(params);
169 formatString("Comparing normal and rerun of simulation '%s' "
170 "with integrator '%s'",
171 simulationName.c_str(), integrator.c_str()));
173 auto mdpFieldValues =
174 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
176 // bd is much less reproducible in a rerun than the other integrators
177 const int toleranceScaleFactor = (integrator == "bd") ? 2 : 1;
178 EnergyTermsToCompare energyTermsToCompare{ {
179 { interaction_function[F_EPOT].longname,
180 relativeToleranceAsPrecisionDependentUlp(10.0, 24 * toleranceScaleFactor,
181 40 * toleranceScaleFactor) },
184 // Specify how trajectory frame matching must work
185 TrajectoryComparison trajectoryComparison{ trajectoryMatchSettings,
186 TrajectoryComparison::s_defaultTrajectoryTolerances };
188 int numWarningsToTolerate = 0;
189 executeRerunTest(&fileManager_, &runner_, simulationName, numWarningsToTolerate, mdpFieldValues,
190 energyTermsToCompare, trajectoryComparison);
193 // TODO The time for OpenCL kernel compilation means these tests time
194 // out. Once that compilation is cached for the whole process, these
195 // tests can run in such configurations.
197 INSTANTIATE_TEST_CASE_P(
198 NormalMdrunIsReproduced,
200 ::testing::Combine(::testing::Values("argon12", "tip3p5", "alanine_vsite_vacuo"),
201 ::testing::Values("md", "md-vv", "bd", "sd")));
203 INSTANTIATE_TEST_CASE_P(
204 DISABLED_NormalMdrunIsReproduced,
206 ::testing::Combine(::testing::Values("argon12", "tip3p5", "alanine_vsite_vacuo"),
207 ::testing::Values("md", "md-vv", "bd", "sd")));
210 class MdrunRerunFreeEnergyTest :
211 public MdrunTestFixture,
212 public ::testing::WithParamInterface<std::tuple<std::string, std::string, int>>
216 TEST_P(MdrunRerunFreeEnergyTest, WithinTolerances)
218 auto params = GetParam();
219 auto simulationName = std::get<0>(params);
220 auto integrator = std::get<1>(params);
221 auto initLambdaState = std::get<2>(params);
223 formatString("Comparing normal and rerun of simulation '%s' "
224 "with integrator '%s' for initial lambda state %d",
225 simulationName.c_str(), integrator.c_str(), initLambdaState));
227 auto mdpFieldValues =
228 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
229 mdpFieldValues["other"] += formatString("\ninit-lambda-state = %d", initLambdaState);
231 EnergyTermsToCompare energyTermsToCompare{
232 { { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 24, 32) },
233 { interaction_function[F_DVDL_COUL].longname, relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
234 { interaction_function[F_DVDL_VDW].longname, relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
235 { interaction_function[F_DVDL_BONDED].longname,
236 relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) },
237 { interaction_function[F_DVDL_RESTRAINT].longname,
238 relativeToleranceAsPrecisionDependentUlp(1.0, 8, 8) } }
241 // Specify how trajectory frame matching must work
242 TrajectoryComparison trajectoryComparison{ MdrunRerunTest::trajectoryMatchSettings,
243 TrajectoryComparison::s_defaultTrajectoryTolerances };
245 // The md integrator triggers a warning for nearly decoupled
246 // states, which we need to suppress. TODO sometimes?
247 int numWarningsToTolerate = (integrator == "md") ? 1 : 0;
248 executeRerunTest(&fileManager_, &runner_, simulationName, numWarningsToTolerate, mdpFieldValues,
249 energyTermsToCompare, trajectoryComparison);
252 // TODO The time for OpenCL kernel compilation means these tests time
253 // out. Once that compilation is cached for the whole process, these
254 // tests can run in such configurations.
256 INSTANTIATE_TEST_CASE_P(MdrunIsReproduced,
257 MdrunRerunFreeEnergyTest,
258 ::testing::Combine(::testing::Values("nonanol_vacuo"),
259 ::testing::Values("md", "md-vv", "sd"),
260 ::testing::Range(0, 11)));
262 INSTANTIATE_TEST_CASE_P(DISABLED_MdrunIsReproduced,
263 MdrunRerunFreeEnergyTest,
264 ::testing::Combine(::testing::Values("nonanol_vacuo"),
265 ::testing::Values("md", "md-vv", "sd"),
266 ::testing::Range(0, 11)));