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/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 {{
  83      {
  84          "angles1",
  85          relativeToleranceAsFloatingPoint(1, 1e-4)
  86      }
  87  }};
  88
  89 /*! \brief Database of pressure
  90    tolerances for MD integrator on the various systems. */
  91 std::unordered_map<std::string, FloatingPointTolerance> pressureToleranceForSystem_g =
  92 {{
  93      {
  94          "angles1",
  95          relativeToleranceAsFloatingPoint(1, 1e-4)
  96      }
  97  }};
  98
  99 //! Helper type
 100 using MdpField = MdpFieldValues::value_type;
 101
 102 /*! \brief Test fixture base for simple mdrun systems
 103  *
 104  * This test ensures mdrun can run a simulation, reaching
 105  * reproducible energies.
 106  *
 107  * The choices for tolerance are arbitrary but sufficient. */
 108 class SimpleMdrunTest : public MdrunTestFixture,
 109                         public ::testing::WithParamInterface <
 110                         std::tuple < std::string, std::string>>
 111 {
 112 };
 113
 114 TEST_P(SimpleMdrunTest, WithinTolerances)
 115 {
 116     auto params         = GetParam();
 117     auto simulationName = std::get<0>(params);
 118     auto integrator     = std::get<1>(params);
 119     SCOPED_TRACE(formatString("Comparing simple mdrun for '%s'",
 120                               simulationName.c_str()));
 121
 122     // TODO At some point we should also test PME-only ranks.
 123     int numRanksAvailable = getNumberOfTestMpiRanks();
 124     if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
 125     {
 126         fprintf(stdout, "Test system '%s' cannot run with %d ranks.\n"
 127                 "The supported numbers are: %s\n",
 128                 simulationName.c_str(), numRanksAvailable,
 129                 reportNumbersOfPpRanksSupported(simulationName).c_str());
 130         return;
 131     }
 132     auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
 133                                                 integrator.c_str(),
 134                                                 "no", "no");
 135     mdpFieldValues["nsteps"]        = "50";
 136     mdpFieldValues["nstfout"]       = "4";
 137     mdpFieldValues["constraints"]   = "none";
 138     mdpFieldValues["nstcalcenergy"] = "4";
 139     mdpFieldValues.insert(MdpField("coulombtype", "Cut-off"));
 140     mdpFieldValues.insert(MdpField("vdwtype", "Cut-off"));
 141
 142     // Prepare the .tpr file
 143     {
 144         CommandLine caller;
 145         runner_.useTopGroAndNdxFromDatabase(simulationName);
 146         runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 147         EXPECT_EQ(0, runner_.callGrompp(caller));
 148     }
 149     // Do mdrun
 150     {
 151         CommandLine          mdrunCaller;
 152         ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
 153         EnergyTermsToCompare energyTermsToCompare
 154         {{
 155              {
 156                  interaction_function[F_EPOT].longname, energyToleranceForSystem_g.at(simulationName)
 157              },
 158              {
 159                  interaction_function[F_EKIN].longname, energyToleranceForSystem_g.at(simulationName)
 160              },
 161              {
 162                  interaction_function[F_PRES].longname, pressureToleranceForSystem_g.at(simulationName)
 163              },
 164          }};
 165         TestReferenceData refData;
 166         auto              checker = refData.rootChecker()
 167                 .checkCompound("Simulation", simulationName)
 168                 .checkCompound("Mdrun", integrator);
 169         checkEnergiesAgainstReferenceData(runner_.edrFileName_,
 170                                           energyTermsToCompare,
 171                                           &checker);
 172         // Now check the forces
 173         TrajectoryFrameReader reader(runner_.fullPrecisionTrajectoryFileName_);
 174         checker.setDefaultTolerance(relativeToleranceAsFloatingPoint(1, 1e-4));
 175         do
 176         {
 177             auto frame = reader.frame();
 178             auto force = frame.f();
 179             int  atom  = 0;
 180             for (auto &f : force)
 181             {
 182                 std::string forceName = frame.frameName() + " F[" + toString(atom) + "]";
 183
 184                 checker.checkVector(f, forceName.c_str());
 185                 atom++;
 186             }
 187         }
 188         while (reader.readNextFrame());
 189     }
 190 }
 191
 192 //! Containers of systems to test.
 193 //! \{
 194 std::vector<std::string> systemsToTest_g = { "angles1" };
 195 std::vector<std::string> md_g            = { "md", "md-vv" };
 196 //! \}
 197
 198 // The time for OpenCL kernel compilation means these tests might time
 199 // out. If that proves to be a problem, these can be disabled for
 200 // OpenCL builds. However, once that compilation is cached for the
 201 // lifetime of the whole test binary process, these tests should run in
 202 // such configurations.
 203 #if GMX_DOUBLE
 204 INSTANTIATE_TEST_CASE_P(Angles1, SimpleMdrunTest, ::testing::Combine(::testing::ValuesIn(systemsToTest_g), ::testing::ValuesIn(md_g)));
 205 #endif
 206 } // namespace
 207 } // namespace test
 208 } // namespace gmx