src/programs/mdrun/tests/simulator.cpp

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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests to compare two simulators which are expected to be identical
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  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/topology/ifunc.h"
  49 #include "gromacs/utility/stringutil.h"
  50
  51 #include "testutils/mpitest.h"
  52 #include "testutils/setenv.h"
  53 #include "testutils/simulationdatabase.h"
  54
  55 #include "moduletest.h"
  56 #include "simulatorcomparison.h"
  57
  58 namespace gmx
  59 {
  60 namespace test
  61 {
  62 namespace
  63 {
  64
  65 /*! \brief Test fixture base for two equivalent simulators
  66  *
  67  * This test ensures that two simulator code paths (called via different mdp
  68  * options and/or environment variables) yield identical coordinate, velocity,
  69  * box, force and energy trajectories, up to some (arbitrary) precision.
  70  *
  71  * These tests are useful to check that re-implementations of existing simulators
  72  * are correct, and that different code paths expected to yield identical results
  73  * are equivalent.
  74  */
  75 using SimulatorComparisonTestParams =
  76         std::tuple<std::tuple<std::string, std::string, std::string, std::string>, std::string>;
  77 class SimulatorComparisonTest :
  78     public MdrunTestFixture,
  79     public ::testing::WithParamInterface<SimulatorComparisonTestParams>
  80 {
  81 };
  82
  83 TEST_P(SimulatorComparisonTest, WithinTolerances)
  84 {
  85     const auto& params              = GetParam();
  86     const auto& mdpParams           = std::get<0>(params);
  87     const auto& simulationName      = std::get<0>(mdpParams);
  88     const auto& integrator          = std::get<1>(mdpParams);
  89     const auto& tcoupling           = std::get<2>(mdpParams);
  90     const auto& pcoupling           = std::get<3>(mdpParams);
  91     const auto& environmentVariable = std::get<1>(params);
  92
  93     // TODO At some point we should also test PME-only ranks.
  94     const int numRanksAvailable = getNumberOfTestMpiRanks();
  95     if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
  96     {
  97         fprintf(stdout,
  98                 "Test system '%s' cannot run with %d ranks.\n"
  99                 "The supported numbers are: %s\n",
 100                 simulationName.c_str(), numRanksAvailable,
 101                 reportNumbersOfPpRanksSupported(simulationName).c_str());
 102         return;
 103     }
 104
 105     if (integrator == "md-vv" && pcoupling == "Parrinello-Rahman")
 106     {
 107         // do_md calls this MTTK, requires Nose-Hoover, and
 108         // does not work with constraints or anisotropically
 109         return;
 110     }
 111
 112     const auto hasConservedField = !(tcoupling == "no" && pcoupling == "no");
 113
 114     SCOPED_TRACE(formatString(
 115             "Comparing two simulations of '%s' "
 116             "with integrator '%s', '%s' temperature coupling, and '%s' pressure coupling "
 117             "switching environment variable '%s'",
 118             simulationName.c_str(), integrator.c_str(), tcoupling.c_str(), pcoupling.c_str(),
 119             environmentVariable.c_str()));
 120
 121     const auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(),
 122                                                       tcoupling.c_str(), pcoupling.c_str());
 123
 124     EnergyTermsToCompare energyTermsToCompare{ {
 125             { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 100, 80) },
 126             { interaction_function[F_EKIN].longname, relativeToleranceAsPrecisionDependentUlp(60.0, 100, 80) },
 127             { interaction_function[F_PRES].longname,
 128               relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.01, 0.001) },
 129     } };
 130     if (hasConservedField)
 131     {
 132         energyTermsToCompare.emplace(interaction_function[F_ECONSERVED].longname,
 133                                      relativeToleranceAsPrecisionDependentUlp(50.0, 100, 80));
 134     }
 135
 136     if (simulationName == "argon12")
 137     {
 138         // Without constraints, we can be more strict
 139         energyTermsToCompare = { {
 140                 { interaction_function[F_EPOT].longname,
 141                   relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80) },
 142                 { interaction_function[F_EKIN].longname,
 143                   relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80) },
 144                 { interaction_function[F_PRES].longname,
 145                   relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.001, 0.0001) },
 146         } };
 147         if (hasConservedField)
 148         {
 149             energyTermsToCompare.emplace(interaction_function[F_ECONSERVED].longname,
 150                                          relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80));
 151         }
 152     }
 153
 154     // Specify how trajectory frame matching must work.
 155     const TrajectoryFrameMatchSettings trajectoryMatchSettings{ true,
 156                                                                 true,
 157                                                                 true,
 158                                                                 ComparisonConditions::MustCompare,
 159                                                                 ComparisonConditions::MustCompare,
 160                                                                 ComparisonConditions::MustCompare,
 161                                                                 MaxNumFrames::compareAllFrames() };
 162     TrajectoryTolerances trajectoryTolerances = TrajectoryComparison::s_defaultTrajectoryTolerances;
 163     if (simulationName != "argon12")
 164     {
 165         trajectoryTolerances.velocities = trajectoryTolerances.coordinates;
 166     }
 167
 168     // Build the functor that will compare reference and test
 169     // trajectory frames in the chosen way.
 170     const TrajectoryComparison trajectoryComparison{ trajectoryMatchSettings, trajectoryTolerances };
 171
 172     // Set file names
 173     const auto simulator1TrajectoryFileName = fileManager_.getTemporaryFilePath("sim1.trr");
 174     const auto simulator1EdrFileName        = fileManager_.getTemporaryFilePath("sim1.edr");
 175     const auto simulator2TrajectoryFileName = fileManager_.getTemporaryFilePath("sim2.trr");
 176     const auto simulator2EdrFileName        = fileManager_.getTemporaryFilePath("sim2.edr");
 177
 178     // Run grompp
 179     runner_.tprFileName_ = fileManager_.getTemporaryFilePath("sim.tpr");
 180     runner_.useTopGroAndNdxFromDatabase(simulationName);
 181     runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 182     runGrompp(&runner_);
 183
 184     // Backup current state of environment variable and unset it
 185     const char* environmentVariableBackup = getenv(environmentVariable.c_str());
 186     gmxUnsetenv(environmentVariable.c_str());
 187
 188     // Do first mdrun
 189     runner_.fullPrecisionTrajectoryFileName_ = simulator1TrajectoryFileName;
 190     runner_.edrFileName_                     = simulator1EdrFileName;
 191     runMdrun(&runner_);
 192
 193     // Set environment variable
 194     const int overWriteEnvironmentVariable = 1;
 195     gmxSetenv(environmentVariable.c_str(), "ON", overWriteEnvironmentVariable);
 196
 197     // Do second mdrun
 198     runner_.fullPrecisionTrajectoryFileName_ = simulator2TrajectoryFileName;
 199     runner_.edrFileName_                     = simulator2EdrFileName;
 200     runMdrun(&runner_);
 201
 202     // Reset or unset environment variable to leave further tests undisturbed
 203     if (environmentVariableBackup != nullptr)
 204     {
 205         // set environment variable
 206         gmxSetenv(environmentVariable.c_str(), environmentVariableBackup, overWriteEnvironmentVariable);
 207     }
 208     else
 209     {
 210         // unset environment variable
 211         gmxUnsetenv(environmentVariable.c_str());
 212     }
 213
 214     // Compare simulation results
 215     compareEnergies(simulator1EdrFileName, simulator2EdrFileName, energyTermsToCompare);
 216     compareTrajectories(simulator1TrajectoryFileName, simulator2TrajectoryFileName, trajectoryComparison);
 217 }
 218
 219 // TODO: The time for OpenCL kernel compilation means these tests time
 220 //       out. Once that compilation is cached for the whole process, these
 221 //       tests can run in such configurations.
 222 // These tests are very sensitive, so we only run them in double precision.
 223 // As we change call ordering, they might actually become too strict to be useful.
 224 #if !GMX_GPU_OPENCL && GMX_DOUBLE
 225 INSTANTIATE_TEST_CASE_P(
 226         SimulatorsAreEquivalentDefaultModular,
 227         SimulatorComparisonTest,
 228         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 229                                               ::testing::Values("md-vv"),
 230                                               ::testing::Values("no", "v-rescale", "berendsen"),
 231                                               ::testing::Values("no")),
 232                            ::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
 233 INSTANTIATE_TEST_CASE_P(
 234         SimulatorsAreEquivalentDefaultLegacy,
 235         SimulatorComparisonTest,
 236         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 237                                               ::testing::Values("md"),
 238                                               ::testing::Values("no", "v-rescale", "berendsen"),
 239                                               ::testing::Values("no", "Parrinello-Rahman")),
 240                            ::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
 241 #else
 242 INSTANTIATE_TEST_CASE_P(
 243         DISABLED_SimulatorsAreEquivalentDefaultModular,
 244         SimulatorComparisonTest,
 245         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 246                                               ::testing::Values("md-vv"),
 247                                               ::testing::Values("no", "v-rescale", "berendsen"),
 248                                               ::testing::Values("no")),
 249                            ::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
 250 INSTANTIATE_TEST_CASE_P(
 251         DISABLED_SimulatorsAreEquivalentDefaultLegacy,
 252         SimulatorComparisonTest,
 253         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 254                                               ::testing::Values("md"),
 255                                               ::testing::Values("no", "v-rescale", "berendsen"),
 256                                               ::testing::Values("no", "Parrinello-Rahman")),
 257                            ::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
 258 #endif
 259
 260 } // namespace
 261 } // namespace test
 262 } // namespace gmx