src/programs/mdrun/tests/checkpoint.cpp

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  35
  36 /*! \internal \file
  37  * \brief Tests for checkpoint writing sanity checks
  38  *
  39  * Checks that final checkpoint is equal to final trajectory output.
  40  *
  41  * \author Pascal Merz <pascal.merz@me.com>
  42  * \ingroup module_mdrun_integration_tests
  43  */
  44 #include "gmxpre.h"
  45
  46 #include "config.h"
  47
  48 #include "gromacs/utility/strconvert.h"
  49 #include "gromacs/utility/stringutil.h"
  50
  51 #include "testutils/simulationdatabase.h"
  52
  53 #include "moduletest.h"
  54 #include "simulatorcomparison.h"
  55 #include "trajectoryreader.h"
  56
  57 namespace gmx::test
  58 {
  59 namespace
  60 {
  61
  62 class CheckpointCoordinatesSanityChecks :
  63     public MdrunTestFixture,
  64     public ::testing::WithParamInterface<std::tuple<std::string, std::string, std::string, std::string>>
  65 {
  66 public:
  67     void runSimulation(MdpFieldValues     mdpFieldValues,
  68                        int                numSteps,
  69                        const std::string& trrFileName,
  70                        const std::string& cptFileName)
  71     {
  72         mdpFieldValues["nsteps"] = toString(numSteps);
  73         // Trajectories have the initial and the last frame
  74         mdpFieldValues["nstxout"] = toString(numSteps);
  75         mdpFieldValues["nstvout"] = toString(numSteps);
  76         mdpFieldValues["nstfout"] = toString(0);
  77
  78         // Run grompp
  79         runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
  80         runGrompp(&runner_);
  81
  82         // Do first mdrun
  83         runner_.fullPrecisionTrajectoryFileName_ = trrFileName;
  84         runMdrun(&runner_, { { "-cpo", cptFileName } });
  85     }
  86
  87     static void compareCptAndTrr(const std::string&          trrFileName,
  88                                  const std::string&          cptFileName,
  89                                  const TrajectoryComparison& trajectoryComparison)
  90     {
  91         TrajectoryFrameReader trrReader(trrFileName);
  92         TrajectoryFrameReader cptReader(cptFileName);
  93         // Checkpoint has at least one frame
  94         EXPECT_TRUE(cptReader.readNextFrame());
  95         // Trajectory has at least two frames
  96         EXPECT_TRUE(trrReader.readNextFrame());
  97         EXPECT_NO_THROW(trrReader.frame());
  98         EXPECT_TRUE(trrReader.readNextFrame());
  99
 100         // Now compare frames
 101         trajectoryComparison(cptReader.frame(), trrReader.frame());
 102
 103         // Files had exactly 1 / 2 frames
 104         EXPECT_FALSE(cptReader.readNextFrame());
 105         EXPECT_FALSE(trrReader.readNextFrame());
 106     }
 107 };
 108
 109 TEST_P(CheckpointCoordinatesSanityChecks, WithinTolerances)
 110 {
 111     const auto& params              = GetParam();
 112     const auto& simulationName      = std::get<0>(params);
 113     const auto& integrator          = std::get<1>(params);
 114     const auto& temperatureCoupling = std::get<2>(params);
 115     const auto& pressureCoupling    = std::get<3>(params);
 116
 117     // Specify how trajectory frame matching must work.
 118     TrajectoryFrameMatchSettings trajectoryMatchSettings{ true,
 119                                                           true,
 120                                                           true,
 121                                                           ComparisonConditions::MustCompare,
 122                                                           ComparisonConditions::MustCompare,
 123                                                           ComparisonConditions::NoComparison,
 124                                                           MaxNumFrames::compareAllFrames() };
 125     if (integrator == "md-vv")
 126     {
 127         // When using md-vv and modular simulator, the velocities are expected to be off by
 128         // 1/2 dt between checkpoint (top of the loop) and trajectory (full time step state)
 129         trajectoryMatchSettings.velocitiesComparison = ComparisonConditions::NoComparison;
 130     }
 131     const TrajectoryTolerances trajectoryTolerances{ defaultRealTolerance(), defaultRealTolerance(),
 132                                                      defaultRealTolerance(), defaultRealTolerance() };
 133
 134     const auto mdpFieldValues =
 135             prepareMdpFieldValues(simulationName, integrator, temperatureCoupling, pressureCoupling);
 136     runner_.useTopGroAndNdxFromDatabase(simulationName);
 137     // Set file names
 138     const auto cptFileName = fileManager_.getTemporaryFilePath(".cpt");
 139     const auto trrFileName = fileManager_.getTemporaryFilePath(".trr");
 140
 141     SCOPED_TRACE(formatString(
 142             "Checking the sanity of the checkpointed coordinates using system '%s' "
 143             "with integrator '%s', '%s' temperature coupling, and '%s' pressure coupling ",
 144             simulationName.c_str(), integrator.c_str(), temperatureCoupling.c_str(),
 145             pressureCoupling.c_str()));
 146
 147     SCOPED_TRACE("End of trajectory sanity");
 148     // Running a few steps - we expect the checkpoint to be equal
 149     // to the final configuration
 150     runSimulation(mdpFieldValues, 16, trrFileName, cptFileName);
 151     compareCptAndTrr(trrFileName, cptFileName, { trajectoryMatchSettings, trajectoryTolerances });
 152 }
 153
 154 #if !GMX_GPU_OPENCL
 155 INSTANTIATE_TEST_CASE_P(CheckpointCoordinatesAreSane,
 156                         CheckpointCoordinatesSanityChecks,
 157                         ::testing::Combine(::testing::Values("spc2"),
 158                                            ::testing::Values("md", "md-vv"),
 159                                            ::testing::Values("no"),
 160                                            ::testing::Values("no")));
 161 #else
 162 INSTANTIATE_TEST_CASE_P(DISABLED_CheckpointCoordinatesAreSane,
 163                         CheckpointCoordinatesSanityChecks,
 164                         ::testing::Combine(::testing::Values("spc2"),
 165                                            ::testing::Values("md", "md-vv"),
 166                                            ::testing::Values("no"),
 167                                            ::testing::Values("no")));
 168 #endif
 169
 170 } // namespace
 171 } // namespace gmx::test