src/programs/mdrun/tests/normalmodes.cpp

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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for the normal modes functionality.
  39  *
  40  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include <map>
  46 #include <memory>
  47 #include <string>
  48 #include <tuple>
  49 #include <vector>
  50
  51 #include <gtest/gtest.h>
  52
  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"
  61
  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"
  67
  68 #include "energycomparison.h"
  69 #include "energyreader.h"
  70 #include "moduletest.h"
  71
  72 namespace gmx
  73 {
  74 namespace test
  75 {
  76 namespace
  77 {
  78
  79 //! Helper type
  80 using MdpField = MdpFieldValues::value_type;
  81
  82 /*! \brief Test fixture base for normal mode analysis
  83  *
  84  * This test ensures mdrun can run a normal mode analys, reaching
  85  * a reproducible eigenvalues following diagonalization.
  86  *
  87  * The choices for tolerance are arbitrary but sufficient. */
  88 class NormalModesTest : public MdrunTestFixture,
  89                         public ::testing::WithParamInterface <
  90                         std::tuple < std::string, std::string>>
  91 {
  92 };
  93
  94 TEST_P(NormalModesTest, WithinTolerances)
  95 {
  96     auto params         = GetParam();
  97     auto simulationName = std::get<0>(params);
  98     auto integrator     = std::get<1>(params);
  99     SCOPED_TRACE(formatString("Comparing normal modes for '%s'",
 100                               simulationName.c_str()));
 101
 102     // TODO At some point we should also test PME-only ranks.
 103     int numRanksAvailable = getNumberOfTestMpiRanks();
 104     if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
 105     {
 106         fprintf(stdout, "Test system '%s' cannot run with %d ranks.\n"
 107                 "The supported numbers are: %s\n",
 108                 simulationName.c_str(), numRanksAvailable,
 109                 reportNumbersOfPpRanksSupported(simulationName).c_str());
 110         return;
 111     }
 112     auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
 113                                                 integrator.c_str(),
 114                                                 "no", "no");
 115     mdpFieldValues["nsteps"]      = "1";
 116     mdpFieldValues["rcoulomb"]    = "5.6";
 117     mdpFieldValues["rlist"]       = "5.6";
 118     mdpFieldValues["rvdw"]        = "5.6";
 119     mdpFieldValues["constraints"] = "none";
 120     mdpFieldValues.insert(MdpField("coulombtype", "Cut-off"));
 121     mdpFieldValues.insert(MdpField("vdwtype", "Cut-off"));
 122
 123     // prepare the .tpr file
 124     {
 125         CommandLine caller;
 126         runner_.useTopG96AndNdxFromDatabase(simulationName);
 127         runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 128         EXPECT_EQ(0, runner_.callGrompp(caller));
 129     }
 130     // Do mdrun, preparing to check the normal modes later
 131     {
 132         CommandLine mdrunCaller;
 133         ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
 134     }
 135     // Now run gmx nmeig and check the output
 136     {
 137         ASSERT_EQ(0, runner_.callNmeig());
 138         TestReferenceData refData;
 139         auto              checker  = refData.rootChecker()
 140                 .checkCompound("System", simulationName)
 141                 .checkCompound("Integrator", integrator);
 142         auto          settings = XvgMatchSettings();
 143         TextInputFile input("eigenval.xvg");
 144         checkXvgFile(&input, &checker, settings);
 145     }
 146 }
 147
 148 //! Containers of systems and integrators to test.
 149 //! \{
 150 std::vector<std::string> systemsToTest_g     = { "scaled-water", "villin", "spc-dimer", "one-tip5p", "sw-dimer" };
 151 std::vector<std::string> integratorsToTest_g = { "nm" };
 152
 153 //! \}
 154
 155 // The time for OpenCL kernel compilation means these tests might time
 156 // out. If that proves to be a problem, these can be disabled for
 157 // OpenCL builds. However, once that compilation is cached for the
 158 // lifetime of the whole test binary process, these tests should run in
 159 // such configurations.
 160 #if GMX_DOUBLE
 161 INSTANTIATE_TEST_CASE_P(NormalModesWorks, NormalModesTest,
 162                             ::testing::Combine(::testing::ValuesIn(systemsToTest_g),
 163                                                    ::testing::ValuesIn(integratorsToTest_g)));
 164 #endif
 165 } // namespace
 166 } // namespace test
 167 } // namespace gmx