src/programs/mdrun/tests/simulator.cpp

   1 /*
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   4  * Copyright (c) 2019,2020, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
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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(),
 101                 numRanksAvailable,
 102                 reportNumbersOfPpRanksSupported(simulationName).c_str());
 103         return;
 104     }
 105
 106     if (integrator == "md-vv" && pcoupling == "Parrinello-Rahman")
 107     {
 108         // do_md calls this MTTK, requires Nose-Hoover, and
 109         // does not work with constraints or anisotropically
 110         return;
 111     }
 112
 113     const auto hasConservedField = !(tcoupling == "no" && pcoupling == "no");
 114
 115     SCOPED_TRACE(formatString(
 116             "Comparing two simulations of '%s' "
 117             "with integrator '%s', '%s' temperature coupling, and '%s' pressure coupling "
 118             "switching environment variable '%s'",
 119             simulationName.c_str(),
 120             integrator.c_str(),
 121             tcoupling.c_str(),
 122             pcoupling.c_str(),
 123             environmentVariable.c_str()));
 124
 125     const auto mdpFieldValues = prepareMdpFieldValues(
 126             simulationName.c_str(), integrator.c_str(), tcoupling.c_str(), pcoupling.c_str());
 127
 128     EnergyTermsToCompare energyTermsToCompare{ {
 129             { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 100, 80) },
 130             { interaction_function[F_EKIN].longname, relativeToleranceAsPrecisionDependentUlp(60.0, 100, 80) },
 131             { interaction_function[F_PRES].longname,
 132               relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.01, 0.001) },
 133     } };
 134     if (hasConservedField)
 135     {
 136         energyTermsToCompare.emplace(interaction_function[F_ECONSERVED].longname,
 137                                      relativeToleranceAsPrecisionDependentUlp(50.0, 100, 80));
 138     }
 139
 140     if (simulationName == "argon12")
 141     {
 142         // Without constraints, we can be more strict
 143         energyTermsToCompare = { {
 144                 { interaction_function[F_EPOT].longname,
 145                   relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80) },
 146                 { interaction_function[F_EKIN].longname,
 147                   relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80) },
 148                 { interaction_function[F_PRES].longname,
 149                   relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.001, 0.0001) },
 150         } };
 151         if (hasConservedField)
 152         {
 153             energyTermsToCompare.emplace(interaction_function[F_ECONSERVED].longname,
 154                                          relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80));
 155         }
 156     }
 157
 158     // Specify how trajectory frame matching must work.
 159     const TrajectoryFrameMatchSettings trajectoryMatchSettings{ true,
 160                                                                 true,
 161                                                                 true,
 162                                                                 ComparisonConditions::MustCompare,
 163                                                                 ComparisonConditions::MustCompare,
 164                                                                 ComparisonConditions::MustCompare,
 165                                                                 MaxNumFrames::compareAllFrames() };
 166     TrajectoryTolerances trajectoryTolerances = TrajectoryComparison::s_defaultTrajectoryTolerances;
 167     if (simulationName != "argon12")
 168     {
 169         trajectoryTolerances.velocities = trajectoryTolerances.coordinates;
 170     }
 171
 172     // Build the functor that will compare reference and test
 173     // trajectory frames in the chosen way.
 174     const TrajectoryComparison trajectoryComparison{ trajectoryMatchSettings, trajectoryTolerances };
 175
 176     // Set file names
 177     const auto simulator1TrajectoryFileName = fileManager_.getTemporaryFilePath("sim1.trr");
 178     const auto simulator1EdrFileName        = fileManager_.getTemporaryFilePath("sim1.edr");
 179     const auto simulator2TrajectoryFileName = fileManager_.getTemporaryFilePath("sim2.trr");
 180     const auto simulator2EdrFileName        = fileManager_.getTemporaryFilePath("sim2.edr");
 181
 182     // Run grompp
 183     runner_.tprFileName_ = fileManager_.getTemporaryFilePath("sim.tpr");
 184     runner_.useTopGroAndNdxFromDatabase(simulationName);
 185     runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 186     runGrompp(&runner_);
 187
 188     // Backup current state of environment variable and unset it
 189     const char* environmentVariableBackup = getenv(environmentVariable.c_str());
 190     gmxUnsetenv(environmentVariable.c_str());
 191
 192     // Do first mdrun
 193     runner_.fullPrecisionTrajectoryFileName_ = simulator1TrajectoryFileName;
 194     runner_.edrFileName_                     = simulator1EdrFileName;
 195     runMdrun(&runner_);
 196
 197     // Set environment variable
 198     const int overWriteEnvironmentVariable = 1;
 199     gmxSetenv(environmentVariable.c_str(), "ON", overWriteEnvironmentVariable);
 200
 201     // Do second mdrun
 202     runner_.fullPrecisionTrajectoryFileName_ = simulator2TrajectoryFileName;
 203     runner_.edrFileName_                     = simulator2EdrFileName;
 204     runMdrun(&runner_);
 205
 206     // Reset or unset environment variable to leave further tests undisturbed
 207     if (environmentVariableBackup != nullptr)
 208     {
 209         // set environment variable
 210         gmxSetenv(environmentVariable.c_str(), environmentVariableBackup, overWriteEnvironmentVariable);
 211     }
 212     else
 213     {
 214         // unset environment variable
 215         gmxUnsetenv(environmentVariable.c_str());
 216     }
 217
 218     // Compare simulation results
 219     compareEnergies(simulator1EdrFileName, simulator2EdrFileName, energyTermsToCompare);
 220     compareTrajectories(simulator1TrajectoryFileName, simulator2TrajectoryFileName, trajectoryComparison);
 221 }
 222
 223 // TODO: The time for OpenCL kernel compilation means these tests time
 224 //       out. Once that compilation is cached for the whole process, these
 225 //       tests can run in such configurations.
 226 // These tests are very sensitive, so we only run them in double precision.
 227 // As we change call ordering, they might actually become too strict to be useful.
 228 #if !GMX_GPU_OPENCL && GMX_DOUBLE
 229 INSTANTIATE_TEST_CASE_P(
 230         SimulatorsAreEquivalentDefaultModular,
 231         SimulatorComparisonTest,
 232         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 233                                               ::testing::Values("md-vv"),
 234                                               ::testing::Values("no", "v-rescale", "berendsen"),
 235                                               ::testing::Values("no")),
 236                            ::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
 237 INSTANTIATE_TEST_CASE_P(
 238         SimulatorsAreEquivalentDefaultLegacy,
 239         SimulatorComparisonTest,
 240         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 241                                               ::testing::Values("md"),
 242                                               ::testing::Values("no", "v-rescale", "berendsen"),
 243                                               ::testing::Values("no", "Parrinello-Rahman")),
 244                            ::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
 245 #else
 246 INSTANTIATE_TEST_CASE_P(
 247         DISABLED_SimulatorsAreEquivalentDefaultModular,
 248         SimulatorComparisonTest,
 249         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 250                                               ::testing::Values("md-vv"),
 251                                               ::testing::Values("no", "v-rescale", "berendsen"),
 252                                               ::testing::Values("no")),
 253                            ::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
 254 INSTANTIATE_TEST_CASE_P(
 255         DISABLED_SimulatorsAreEquivalentDefaultLegacy,
 256         SimulatorComparisonTest,
 257         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 258                                               ::testing::Values("md"),
 259                                               ::testing::Values("no", "v-rescale", "berendsen"),
 260                                               ::testing::Values("no", "Parrinello-Rahman")),
 261                            ::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
 262 #endif
 263
 264 } // namespace
 265 } // namespace test
 266 } // namespace gmx