src/programs/mdrun/tests/simple_mdrun.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  * 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/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"
  63
  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"
  69
  70 #include "energycomparison.h"
  71 #include "moduletest.h"
  72 #include "trajectoryreader.h"
  73
  74 namespace gmx
  75 {
  76 namespace test
  77 {
  78 namespace
  79 {
  80
  81 /*! \brief Database of enerngy tolerances for MD integrator on the various systems. */
  82 std::unordered_map<std::string, FloatingPointTolerance> energyToleranceForSystem_g =
  83 {{
  84      {
  85          "angles1",
  86          relativeToleranceAsFloatingPoint(1, 1e-4)
  87      }
  88  }};
  89
  90 /*! \brief Database of pressure
  91    tolerances for MD integrator on the various systems. */
  92 std::unordered_map<std::string, FloatingPointTolerance> pressureToleranceForSystem_g =
  93 {{
  94      {
  95          "angles1",
  96          relativeToleranceAsFloatingPoint(1, 1e-4)
  97      }
  98  }};
  99
 100 //! Helper type
 101 using MdpField = MdpFieldValues::value_type;
 102
 103 /*! \brief Test fixture base for simple mdrun systems
 104  *
 105  * This test ensures mdrun can run a simulation, reaching
 106  * reproducible energies.
 107  *
 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>>
 112 {
 113 };
 114
 115 TEST_P(SimpleMdrunTest, WithinTolerances)
 116 {
 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()));
 122
 123     // TODO At some point we should also test PME-only ranks.
 124     int numRanksAvailable = getNumberOfTestMpiRanks();
 125     if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
 126     {
 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());
 131         return;
 132     }
 133     auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
 134                                                 integrator.c_str(),
 135                                                 "no", "no");
 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"));
 142
 143     // Prepare the .tpr file
 144     {
 145         CommandLine caller;
 146         runner_.useTopGroAndNdxFromDatabase(simulationName);
 147         runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 148         EXPECT_EQ(0, runner_.callGrompp(caller));
 149     }
 150     // Do mdrun
 151     {
 152         CommandLine      mdrunCaller;
 153         ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
 154         EnergyTolerances energiesToMatch
 155         {{
 156              {
 157                  interaction_function[F_EPOT].longname, energyToleranceForSystem_g.at(simulationName)
 158              },
 159              {
 160                  interaction_function[F_EKIN].longname, energyToleranceForSystem_g.at(simulationName)
 161              },
 162              {
 163                  interaction_function[F_PRES].longname, pressureToleranceForSystem_g.at(simulationName)
 164              },
 165          }};
 166         TestReferenceData refData;
 167         auto              checker = refData.rootChecker()
 168                 .checkCompound("Simulation", simulationName)
 169                 .checkCompound("Mdrun", integrator);
 170         checkEnergiesAgainstReferenceData(runner_.edrFileName_,
 171                                           energiesToMatch,
 172                                           &checker);
 173         // Now check the forces
 174         TrajectoryFrameReader reader(runner_.fullPrecisionTrajectoryFileName_);
 175         checker.setDefaultTolerance(relativeToleranceAsFloatingPoint(1, 1e-4));
 176         do
 177         {
 178             auto frame = reader.frame();
 179             auto force = frame.f();
 180             int  atom  = 0;
 181             for (auto &f : force)
 182             {
 183                 std::string forceName = frame.frameName() + " F[" + toString(atom) + "]";
 184
 185                 checker.checkVector(f, forceName.c_str());
 186                 atom++;
 187             }
 188         }
 189         while (reader.readNextFrame());
 190     }
 191 }
 192
 193 //! Containers of systems to test.
 194 //! \{
 195 std::vector<std::string> systemsToTest_g = { "angles1" };
 196 std::vector<std::string> md_g            = { "md", "md-vv" };
 197 //! \}
 198
 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.
 204 #if GMX_DOUBLE
 205 INSTANTIATE_TEST_CASE_P(Angles1, SimpleMdrunTest, ::testing::Combine(::testing::ValuesIn(systemsToTest_g), ::testing::ValuesIn(md_g)));
 206 #endif
 207 } // namespace
 208 } // namespace test
 209 } // namespace gmx