src/programs/mdrun/tests/normalmodes.cpp

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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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/compat/make_unique.h"
  54 #include "gromacs/options/filenameoption.h"
  55 #include "gromacs/topology/idef.h"
  56 #include "gromacs/topology/ifunc.h"
  57 #include "gromacs/trajectory/energyframe.h"
  58 #include "gromacs/trajectory/trajectoryframe.h"
  59 #include "gromacs/utility/basenetwork.h"
  60 #include "gromacs/utility/filestream.h"
  61 #include "gromacs/utility/stringutil.h"
  62
  63 #include "testutils/mpitest.h"
  64 #include "testutils/refdata.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 #include "simulationdatabase.h"
  72
  73 namespace gmx
  74 {
  75 namespace test
  76 {
  77 namespace
  78 {
  79
  80 //! Helper type
  81 using MdpField = MdpFieldValues::value_type;
  82
  83 /*! \brief Test fixture base for normal mode analysis
  84  *
  85  * This test ensures mdrun can run a normal mode analys, reaching
  86  * a reproducible eigenvalues following diagonalization.
  87  *
  88  * The choices for tolerance are arbitrary but sufficient. */
  89 class NormalModesTest : public MdrunTestFixture,
  90                         public ::testing::WithParamInterface <
  91                         std::tuple < std::string, std::string>>
  92 {
  93 };
  94
  95 TEST_P(NormalModesTest, WithinTolerances)
  96 {
  97     auto params         = GetParam();
  98     auto simulationName = std::get<0>(params);
  99     auto integrator     = std::get<1>(params);
 100     SCOPED_TRACE(formatString("Comparing normal modes for '%s'",
 101                               simulationName.c_str()));
 102
 103     // TODO At some point we should also test PME-only ranks.
 104     int numRanksAvailable = getNumberOfTestMpiRanks();
 105     if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
 106     {
 107         fprintf(stdout, "Test system '%s' cannot run with %d ranks.\n"
 108                 "The supported numbers are: %s\n",
 109                 simulationName.c_str(), numRanksAvailable,
 110                 reportNumbersOfPpRanksSupported(simulationName).c_str());
 111         return;
 112     }
 113     auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
 114                                                 integrator.c_str(),
 115                                                 "no", "no");
 116     mdpFieldValues["nsteps"]      = "1";
 117     mdpFieldValues["rcoulomb"]    = "5.6";
 118     mdpFieldValues["rlist"]       = "5.6";
 119     mdpFieldValues["rvdw"]        = "5.6";
 120     mdpFieldValues["constraints"] = "none";
 121     mdpFieldValues.insert(MdpField("coulombtype", "Cut-off"));
 122     mdpFieldValues.insert(MdpField("vdwtype", "Cut-off"));
 123
 124     // prepare the .tpr file
 125     {
 126         CommandLine caller;
 127         caller.append("grompp");
 128         runner_.useTopG96AndNdxFromDatabase(simulationName);
 129         runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 130         EXPECT_EQ(0, runner_.callGrompp(caller));
 131     }
 132     // Do mdrun, preparing to check the normal modes later
 133     {
 134         CommandLine mdrunCaller;
 135         mdrunCaller.append("mdrun");
 136         ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
 137     }
 138     // Now run gmx nmeig and check the output
 139     {
 140         ASSERT_EQ(0, runner_.callNmeig());
 141         TestReferenceData refData;
 142         auto              checker  = refData.rootChecker()
 143                 .checkCompound("System", simulationName)
 144                 .checkCompound("Integrator", integrator);
 145         auto          settings = XvgMatchSettings();
 146         TextInputFile input("eigenval.xvg");
 147         checkXvgFile(&input, &checker, settings);
 148     }
 149 }
 150
 151 //! Containers of systems and integrators to test.
 152 //! \{
 153 std::vector<std::string> systemsToTest_g     = { "scaled-water" };
 154 std::vector<std::string> integratorsToTest_g = { "nm" };
 155
 156 //! \}
 157
 158 // The time for OpenCL kernel compilation means these tests might time
 159 // out. If that proves to be a problem, these can be disabled for
 160 // OpenCL builds. However, once that compilation is cached for the
 161 // lifetime of the whole test binary process, these tests should run in
 162 // such configurations.
 163 #if GMX_DOUBLE
 164 INSTANTIATE_TEST_CASE_P(NormalModesWorks, NormalModesTest,
 165                             ::testing::Combine(::testing::ValuesIn(systemsToTest_g),
 166                                                    ::testing::ValuesIn(integratorsToTest_g)));
 167 #endif
 168 } // namespace
 169 } // namespace test
 170 } // namespace gmx