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,
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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     auto params              = GetParam();
  86     auto mdpParams           = std::get<0>(params);
  87     auto simulationName      = std::get<0>(mdpParams);
  88     auto integrator          = std::get<1>(mdpParams);
  89     auto tcoupling           = std::get<2>(mdpParams);
  90     auto pcoupling           = std::get<3>(mdpParams);
  91     auto environmentVariable = std::get<1>(params);
  92
  93     // TODO At some point we should also test PME-only ranks.
  94     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     SCOPED_TRACE(formatString(
 113             "Comparing two simulations of '%s' "
 114             "with integrator '%s' and '%s' temperature coupling, "
 115             "switching environment variable '%s'",
 116             simulationName.c_str(), integrator.c_str(), tcoupling.c_str(), environmentVariable.c_str()));
 117
 118     auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(),
 119                                                 tcoupling.c_str(), pcoupling.c_str());
 120
 121     EnergyTermsToCompare energyTermsToCompare{ {
 122             { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 100, 80) },
 123             { interaction_function[F_EKIN].longname, relativeToleranceAsPrecisionDependentUlp(60.0, 100, 80) },
 124             { interaction_function[F_PRES].longname,
 125               relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.01, 0.001) },
 126     } };
 127
 128     if (simulationName == "argon12")
 129     {
 130         // Without constraints, we can be more strict
 131         energyTermsToCompare = { {
 132                 { interaction_function[F_EPOT].longname,
 133                   relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80) },
 134                 { interaction_function[F_EKIN].longname,
 135                   relativeToleranceAsPrecisionDependentUlp(10.0, 24, 80) },
 136                 { interaction_function[F_PRES].longname,
 137                   relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.001, 0.0001) },
 138         } };
 139     }
 140
 141     // Specify how trajectory frame matching must work.
 142     TrajectoryFrameMatchSettings trajectoryMatchSettings{ true,
 143                                                           true,
 144                                                           true,
 145                                                           ComparisonConditions::MustCompare,
 146                                                           ComparisonConditions::MustCompare,
 147                                                           ComparisonConditions::MustCompare };
 148     TrajectoryTolerances trajectoryTolerances = TrajectoryComparison::s_defaultTrajectoryTolerances;
 149     if (simulationName != "argon12")
 150     {
 151         trajectoryTolerances.velocities = trajectoryTolerances.coordinates;
 152     }
 153
 154     // Build the functor that will compare reference and test
 155     // trajectory frames in the chosen way.
 156     TrajectoryComparison trajectoryComparison{ trajectoryMatchSettings, trajectoryTolerances };
 157
 158     // Set file names
 159     auto simulator1TrajectoryFileName = fileManager_.getTemporaryFilePath("sim1.trr");
 160     auto simulator1EdrFileName        = fileManager_.getTemporaryFilePath("sim1.edr");
 161     auto simulator2TrajectoryFileName = fileManager_.getTemporaryFilePath("sim2.trr");
 162     auto simulator2EdrFileName        = fileManager_.getTemporaryFilePath("sim2.edr");
 163
 164     // Run grompp
 165     runner_.tprFileName_ = fileManager_.getTemporaryFilePath("sim.tpr");
 166     runner_.useTopGroAndNdxFromDatabase(simulationName);
 167     runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 168     runGrompp(&runner_);
 169
 170     // Backup current state of environment variable and unset it
 171     char* environmentVariableBackup = getenv(environmentVariable.c_str());
 172     gmxUnsetenv(environmentVariable.c_str());
 173
 174     // Do first mdrun
 175     runner_.fullPrecisionTrajectoryFileName_ = simulator1TrajectoryFileName;
 176     runner_.edrFileName_                     = simulator1EdrFileName;
 177     runMdrun(&runner_);
 178
 179     // Set environment variable
 180     const int overWriteEnvironmentVariable = 1;
 181     gmxSetenv(environmentVariable.c_str(), "ON", overWriteEnvironmentVariable);
 182
 183     // Do second mdrun
 184     runner_.fullPrecisionTrajectoryFileName_ = simulator2TrajectoryFileName;
 185     runner_.edrFileName_                     = simulator2EdrFileName;
 186     runMdrun(&runner_);
 187
 188     // Reset or unset environment variable to leave further tests undisturbed
 189     if (environmentVariableBackup != nullptr)
 190     {
 191         // set environment variable
 192         gmxSetenv(environmentVariable.c_str(), environmentVariableBackup, overWriteEnvironmentVariable);
 193     }
 194     else
 195     {
 196         // unset environment variable
 197         gmxUnsetenv(environmentVariable.c_str());
 198     }
 199
 200     // Compare simulation results
 201     compareEnergies(simulator1EdrFileName, simulator2EdrFileName, energyTermsToCompare);
 202     compareTrajectories(simulator1TrajectoryFileName, simulator2TrajectoryFileName, trajectoryComparison);
 203 }
 204
 205 // TODO: The time for OpenCL kernel compilation means these tests time
 206 //       out. Once that compilation is cached for the whole process, these
 207 //       tests can run in such configurations.
 208 // These tests are very sensitive, so we only run them in double precision.
 209 // As we change call ordering, they might actually become too strict to be useful.
 210 #if !GMX_GPU_OPENCL && GMX_DOUBLE
 211 INSTANTIATE_TEST_CASE_P(SimulatorsAreEquivalentDefaultModular,
 212                         SimulatorComparisonTest,
 213                         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 214                                                               ::testing::Values("md-vv"),
 215                                                               ::testing::Values("no", "v-rescale"),
 216                                                               ::testing::Values("no")),
 217                                            ::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
 218 INSTANTIATE_TEST_CASE_P(
 219         SimulatorsAreEquivalentDefaultLegacy,
 220         SimulatorComparisonTest,
 221         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 222                                               ::testing::Values("md"),
 223                                               ::testing::Values("no", "v-rescale"),
 224                                               ::testing::Values("no", "Parrinello-Rahman")),
 225                            ::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
 226 #else
 227 INSTANTIATE_TEST_CASE_P(DISABLED_SimulatorsAreEquivalentDefaultModular,
 228                         SimulatorComparisonTest,
 229                         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 230                                                               ::testing::Values("md-vv"),
 231                                                               ::testing::Values("no", "v-rescale"),
 232                                                               ::testing::Values("no")),
 233                                            ::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
 234 INSTANTIATE_TEST_CASE_P(
 235         DISABLED_SimulatorsAreEquivalentDefaultLegacy,
 236         SimulatorComparisonTest,
 237         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 238                                               ::testing::Values("md"),
 239                                               ::testing::Values("no", "v-rescale"),
 240                                               ::testing::Values("no", "Parrinello-Rahman")),
 241                            ::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
 242 #endif
 243
 244 } // namespace
 245 } // namespace test
 246 } // namespace gmx