src/programs/mdrun/tests/simple_mdrun.cpp

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  35
  36 /*! \internal \file
  37  * \brief
  38  * Simple tests for the mdrun 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 <unordered_map>
  50 #include <vector>
  51
  52 #include <gtest/gtest.h>
  53
  54 #include "gromacs/options/filenameoption.h"
  55 #include "gromacs/topology/idef.h"
  56 #include "gromacs/topology/ifunc.h"
  57 #include "gromacs/trajectory/trajectoryframe.h"
  58 #include "gromacs/utility/basenetwork.h"
  59 #include "gromacs/utility/filestream.h"
  60 #include "gromacs/utility/strconvert.h"
  61 #include "gromacs/utility/stringutil.h"
  62
  63 #include "testutils/mpitest.h"
  64 #include "testutils/refdata.h"
  65 #include "testutils/simulationdatabase.h"
  66 #include "testutils/testasserts.h"
  67 #include "testutils/xvgtest.h"
  68
  69 #include "energycomparison.h"
  70 #include "moduletest.h"
  71 #include "trajectoryreader.h"
  72
  73 namespace gmx
  74 {
  75 namespace test
  76 {
  77 namespace
  78 {
  79
  80 /*! \brief Database of enerngy tolerances for MD integrator on the various systems. */
  81 std::unordered_map<std::string, FloatingPointTolerance> energyToleranceForSystem_g = {
  82     { { "angles1", relativeToleranceAsFloatingPoint(1, 1e-4) } }
  83 };
  84
  85 /*! \brief Database of pressure
  86    tolerances for MD integrator on the various systems. */
  87 std::unordered_map<std::string, FloatingPointTolerance> pressureToleranceForSystem_g = {
  88     { { "angles1", relativeToleranceAsFloatingPoint(1, 1e-4) } }
  89 };
  90
  91 //! Helper type
  92 using MdpField = MdpFieldValues::value_type;
  93
  94 /*! \brief Test fixture base for simple mdrun systems
  95  *
  96  * This test ensures mdrun can run a simulation, reaching
  97  * reproducible energies.
  98  *
  99  * The choices for tolerance are arbitrary but sufficient. */
 100 class SimpleMdrunTest :
 101     public MdrunTestFixture,
 102     public ::testing::WithParamInterface<std::tuple<std::string, std::string>>
 103 {
 104 };
 105
 106 TEST_P(SimpleMdrunTest, WithinTolerances)
 107 {
 108     auto params         = GetParam();
 109     auto simulationName = std::get<0>(params);
 110     auto integrator     = std::get<1>(params);
 111     SCOPED_TRACE(formatString("Comparing simple mdrun for '%s'", simulationName.c_str()));
 112
 113     // TODO At some point we should also test PME-only ranks.
 114     int numRanksAvailable = getNumberOfTestMpiRanks();
 115     if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
 116     {
 117         fprintf(stdout,
 118                 "Test system '%s' cannot run with %d ranks.\n"
 119                 "The supported numbers are: %s\n",
 120                 simulationName.c_str(), numRanksAvailable,
 121                 reportNumbersOfPpRanksSupported(simulationName).c_str());
 122         return;
 123     }
 124     auto mdpFieldValues =
 125             prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(), "no", "no");
 126     mdpFieldValues["nsteps"]        = "50";
 127     mdpFieldValues["nstfout"]       = "4";
 128     mdpFieldValues["constraints"]   = "none";
 129     mdpFieldValues["nstcalcenergy"] = "4";
 130     mdpFieldValues["coulombtype"]   = "Cut-off";
 131     mdpFieldValues["vdwtype"]       = "Cut-off";
 132
 133     // Prepare the .tpr file
 134     {
 135         CommandLine caller;
 136         runner_.useTopGroAndNdxFromDatabase(simulationName);
 137         runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 138         EXPECT_EQ(0, runner_.callGrompp(caller));
 139     }
 140     // Do mdrun
 141     {
 142         CommandLine mdrunCaller;
 143         ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
 144         EnergyTermsToCompare energyTermsToCompare{ {
 145                 { interaction_function[F_EPOT].longname, energyToleranceForSystem_g.at(simulationName) },
 146                 { interaction_function[F_EKIN].longname, energyToleranceForSystem_g.at(simulationName) },
 147                 { interaction_function[F_PRES].longname, pressureToleranceForSystem_g.at(simulationName) },
 148         } };
 149         TestReferenceData    refData;
 150         auto                 checker = refData.rootChecker()
 151                                .checkCompound("Simulation", simulationName)
 152                                .checkCompound("Mdrun", integrator);
 153         checkEnergiesAgainstReferenceData(runner_.edrFileName_, energyTermsToCompare, &checker);
 154         // Now check the forces
 155         TrajectoryFrameReader reader(runner_.fullPrecisionTrajectoryFileName_);
 156         checker.setDefaultTolerance(relativeToleranceAsFloatingPoint(1, 1e-4));
 157         do
 158         {
 159             auto frame = reader.frame();
 160             auto force = frame.f();
 161             int  atom  = 0;
 162             for (auto& f : force)
 163             {
 164                 std::string forceName = frame.frameName() + " F[" + toString(atom) + "]";
 165
 166                 checker.checkVector(f, forceName.c_str());
 167                 atom++;
 168             }
 169         } while (reader.readNextFrame());
 170     }
 171 }
 172
 173 // The time for OpenCL kernel compilation means these tests might time
 174 // out. If that proves to be a problem, these can be disabled for
 175 // OpenCL builds. However, once that compilation is cached for the
 176 // lifetime of the whole test binary process, these tests should run in
 177 // such configurations.
 178 #if GMX_DOUBLE
 179
 180 //! Containers of systems to test.
 181 //! \{
 182 std::vector<std::string> systemsToTest_g = { "angles1" };
 183 std::vector<std::string> md_g            = { "md", "md-vv" };
 184 //! \}
 185
 186 INSTANTIATE_TEST_CASE_P(Angles1,
 187                         SimpleMdrunTest,
 188                         ::testing::Combine(::testing::ValuesIn(systemsToTest_g), ::testing::ValuesIn(md_g)));
 189 #endif
 190 } // namespace
 191 } // namespace test
 192 } // namespace gmx