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38 * Simple tests for the mdrun functionality.
40 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
41 * \ingroup module_mdrun_integration_tests
49 #include <unordered_map>
52 #include <gtest/gtest.h>
54 #include "gromacs/compat/make_unique.h"
55 #include "gromacs/options/filenameoption.h"
56 #include "gromacs/topology/idef.h"
57 #include "gromacs/topology/ifunc.h"
58 #include "gromacs/trajectory/trajectoryframe.h"
59 #include "gromacs/utility/basenetwork.h"
60 #include "gromacs/utility/filestream.h"
61 #include "gromacs/utility/strconvert.h"
62 #include "gromacs/utility/stringutil.h"
64 #include "testutils/mpitest.h"
65 #include "testutils/refdata.h"
66 #include "testutils/simulationdatabase.h"
67 #include "testutils/testasserts.h"
68 #include "testutils/xvgtest.h"
70 #include "energycomparison.h"
71 #include "moduletest.h"
72 #include "trajectoryreader.h"
81 /*! \brief Database of enerngy tolerances for MD integrator on the various systems. */
82 std::unordered_map<std::string, FloatingPointTolerance> energyToleranceForSystem_g =
86 relativeToleranceAsFloatingPoint(1, 1e-4)
90 /*! \brief Database of pressure
91 tolerances for MD integrator on the various systems. */
92 std::unordered_map<std::string, FloatingPointTolerance> pressureToleranceForSystem_g =
96 relativeToleranceAsFloatingPoint(1, 1e-4)
101 using MdpField = MdpFieldValues::value_type;
103 /*! \brief Test fixture base for simple mdrun systems
105 * This test ensures mdrun can run a simulation, reaching
106 * reproducible energies.
108 * The choices for tolerance are arbitrary but sufficient. */
109 class SimpleMdrunTest : public MdrunTestFixture,
110 public ::testing::WithParamInterface <
111 std::tuple < std::string, std::string>>
115 TEST_P(SimpleMdrunTest, WithinTolerances)
117 auto params = GetParam();
118 auto simulationName = std::get<0>(params);
119 auto integrator = std::get<1>(params);
120 SCOPED_TRACE(formatString("Comparing simple mdrun for '%s'",
121 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());
133 auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
136 mdpFieldValues["nsteps"] = "50";
137 mdpFieldValues["nstfout"] = "4";
138 mdpFieldValues["constraints"] = "none";
139 mdpFieldValues["nstcalcenergy"] = "4";
140 mdpFieldValues.insert(MdpField("coulombtype", "Cut-off"));
141 mdpFieldValues.insert(MdpField("vdwtype", "Cut-off"));
143 // Prepare the .tpr file
146 runner_.useTopGroAndNdxFromDatabase(simulationName);
147 runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
148 EXPECT_EQ(0, runner_.callGrompp(caller));
152 CommandLine mdrunCaller;
153 ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
154 EnergyTolerances energiesToMatch
157 interaction_function[F_EPOT].longname, energyToleranceForSystem_g.at(simulationName)
160 interaction_function[F_EKIN].longname, energyToleranceForSystem_g.at(simulationName)
163 interaction_function[F_PRES].longname, pressureToleranceForSystem_g.at(simulationName)
166 TestReferenceData refData;
167 auto checker = refData.rootChecker()
168 .checkCompound("Simulation", simulationName)
169 .checkCompound("Mdrun", integrator);
170 checkEnergiesAgainstReferenceData(runner_.edrFileName_,
173 // Now check the forces
174 TrajectoryFrameReader reader(runner_.fullPrecisionTrajectoryFileName_);
175 checker.setDefaultTolerance(relativeToleranceAsFloatingPoint(1, 1e-4));
178 auto frame = reader.frame();
179 auto force = frame.f();
181 for (auto &f : force)
183 std::string forceName = frame.frameName() + " F[" + toString(atom) + "]";
185 checker.checkVector(f, forceName.c_str());
189 while (reader.readNextFrame());
193 //! Containers of systems to test.
195 std::vector<std::string> systemsToTest_g = { "angles1" };
196 std::vector<std::string> md_g = { "md", "md-vv" };
199 // The time for OpenCL kernel compilation means these tests might time
200 // out. If that proves to be a problem, these can be disabled for
201 // OpenCL builds. However, once that compilation is cached for the
202 // lifetime of the whole test binary process, these tests should run in
203 // such configurations.
205 INSTANTIATE_TEST_CASE_P(Angles1, SimpleMdrunTest, ::testing::Combine(::testing::ValuesIn(systemsToTest_g), ::testing::ValuesIn(md_g)));