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38 * Tests for the normal modes functionality.
40 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
41 * \ingroup module_mdrun_integration_tests
51 #include <gtest/gtest.h>
53 #include "gromacs/options/filenameoption.h"
54 #include "gromacs/topology/idef.h"
55 #include "gromacs/topology/ifunc.h"
56 #include "gromacs/trajectory/energyframe.h"
57 #include "gromacs/trajectory/trajectoryframe.h"
58 #include "gromacs/utility/basenetwork.h"
59 #include "gromacs/utility/filestream.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"
66 #include "testutils/xvgtest.h"
68 #include "energycomparison.h"
69 #include "energyreader.h"
70 #include "moduletest.h"
79 /*! \brief Test fixture base for normal mode analysis
81 * This test ensures mdrun can run a normal mode analysis, reaching
82 * a reproducible eigenvalues following diagonalization.
84 * The choices for tolerance are arbitrary but sufficient. */
85 class NormalModesTest :
86 public MdrunTestFixture,
87 public ::testing::WithParamInterface<std::tuple<std::string, std::string>>
91 TEST_P(NormalModesTest, WithinTolerances)
93 auto params = GetParam();
94 auto simulationName = std::get<0>(params);
95 auto integrator = std::get<1>(params);
96 SCOPED_TRACE(formatString("Comparing normal modes for '%s'", simulationName.c_str()));
98 // TODO At some point we should also test PME-only ranks.
99 int numRanksAvailable = getNumberOfTestMpiRanks();
100 if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
103 "Test system '%s' cannot run with %d ranks.\n"
104 "The supported numbers are: %s\n",
105 simulationName.c_str(), numRanksAvailable,
106 reportNumbersOfPpRanksSupported(simulationName).c_str());
109 auto mdpFieldValues =
110 prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
111 mdpFieldValues["nsteps"] = "1";
112 mdpFieldValues["rcoulomb"] = "5.6";
113 mdpFieldValues["rlist"] = "5.6";
114 mdpFieldValues["rvdw"] = "5.6";
115 mdpFieldValues["constraints"] = "none";
116 mdpFieldValues["coulombtype"] = "Cut-off";
117 mdpFieldValues["vdwtype"] = "Cut-off";
119 // prepare the .tpr file
122 runner_.useTopG96AndNdxFromDatabase(simulationName);
123 runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
124 EXPECT_EQ(0, runner_.callGrompp(caller));
126 // Do mdrun, preparing to check the normal modes later
128 CommandLine mdrunCaller;
129 ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
131 // Now run gmx nmeig and check the output
133 ASSERT_EQ(0, runner_.callNmeig());
134 TestReferenceData refData;
135 auto checker = refData.rootChecker()
136 .checkCompound("System", simulationName)
137 .checkCompound("Integrator", integrator);
138 auto settings = XvgMatchSettings();
139 settings.tolerance = relativeToleranceAsFloatingPoint(1.0, 1e-05);
140 TextInputFile input("eigenval.xvg");
141 checkXvgFile(&input, &checker, settings);
145 // The time for OpenCL kernel compilation means these tests might time
146 // out. If that proves to be a problem, these can be disabled for
147 // OpenCL builds. However, once that compilation is cached for the
148 // lifetime of the whole test binary process, these tests should run in
149 // such configurations.
152 //! Containers of systems and integrators to test.
154 std::vector<std::string> systemsToTest_g = { "scaled-water", "villin", "spc-dimer", "one-tip5p",
156 std::vector<std::string> integratorsToTest_g = { "nm" };
160 INSTANTIATE_TEST_CASE_P(NormalModesWorks,
162 ::testing::Combine(::testing::ValuesIn(systemsToTest_g),
163 ::testing::ValuesIn(integratorsToTest_g)));