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/trajectory/energyframe.h"
  50 #include "gromacs/utility/stringutil.h"
  51
  52 #include "simulatorcomparison.h"
  53
  54 namespace gmx
  55 {
  56 namespace test
  57 {
  58 namespace
  59 {
  60
  61 /*! \brief Test fixture base for two equivalent simulators
  62  *
  63  * This test ensures that two simulator code paths (called via different mdp
  64  * options and/or environment variables) yield identical coordinate, velocity,
  65  * box, force and energy trajectories, up to some (arbitrary) precision.
  66  *
  67  * These tests are useful to check that re-implementations of existing simulators
  68  * are correct, and that different code paths expected to yield identical results
  69  * are equivalent.
  70  */
  71 using SimulatorComparisonTestParams =
  72         std::tuple<std::tuple<std::string, std::string, std::string, std::string>, std::string>;
  73 class SimulatorComparisonTest :
  74     public MdrunTestFixture,
  75     public ::testing::WithParamInterface<SimulatorComparisonTestParams>
  76 {
  77 };
  78
  79 TEST_P(SimulatorComparisonTest, WithinTolerances)
  80 {
  81     auto params         = GetParam();
  82     auto mdpParams      = std::get<0>(params);
  83     auto simulationName = std::get<0>(mdpParams);
  84     auto integrator     = std::get<1>(mdpParams);
  85     auto tcoupling      = std::get<2>(mdpParams);
  86     auto pcoupling      = std::get<3>(mdpParams);
  87     auto envVariable    = std::get<1>(params);
  88
  89     if (integrator == "md-vv" && pcoupling == "Parrinello-Rahman")
  90     {
  91         // do_md calls this MTTK, requires Nose-Hoover, and
  92         // does not work with constraints or anisotropically
  93         return;
  94     }
  95
  96     SCOPED_TRACE(formatString(
  97             "Comparing two simulations of '%s' "
  98             "with integrator '%s' and '%s' temperature coupling, "
  99             "switching environment variable '%s'",
 100             simulationName.c_str(), integrator.c_str(), tcoupling.c_str(), envVariable.c_str()));
 101
 102     auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(), integrator.c_str(),
 103                                                 tcoupling.c_str(), pcoupling.c_str());
 104
 105     EnergyTermsToCompare energyTermsToCompare{ {
 106             { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 100, 40) },
 107             { interaction_function[F_EKIN].longname, relativeToleranceAsPrecisionDependentUlp(60.0, 100, 40) },
 108             { interaction_function[F_PRES].longname,
 109               relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.01, 0.001) },
 110     } };
 111
 112     if (simulationName == "argon12")
 113     {
 114         // Without constraints, we can be more strict
 115         energyTermsToCompare = { {
 116                 { interaction_function[F_EPOT].longname,
 117                   relativeToleranceAsPrecisionDependentUlp(10.0, 24, 40) },
 118                 { interaction_function[F_EKIN].longname,
 119                   relativeToleranceAsPrecisionDependentUlp(10.0, 24, 40) },
 120                 { interaction_function[F_PRES].longname,
 121                   relativeToleranceAsPrecisionDependentFloatingPoint(10.0, 0.001, 0.0001) },
 122         } };
 123     }
 124
 125     // Specify how trajectory frame matching must work.
 126     TrajectoryFrameMatchSettings trajectoryMatchSettings{ true,
 127                                                           true,
 128                                                           true,
 129                                                           ComparisonConditions::MustCompare,
 130                                                           ComparisonConditions::MustCompare,
 131                                                           ComparisonConditions::MustCompare };
 132     TrajectoryTolerances trajectoryTolerances = TrajectoryComparison::s_defaultTrajectoryTolerances;
 133     if (simulationName != "argon12")
 134     {
 135         trajectoryTolerances.velocities = trajectoryTolerances.coordinates;
 136     }
 137
 138     // Build the functor that will compare reference and test
 139     // trajectory frames in the chosen way.
 140     TrajectoryComparison trajectoryComparison{ trajectoryMatchSettings, trajectoryTolerances };
 141
 142     int numWarningsToTolerate = 0;
 143     executeSimulatorComparisonTest(envVariable, &fileManager_, &runner_, simulationName,
 144                                    numWarningsToTolerate, mdpFieldValues, energyTermsToCompare,
 145                                    trajectoryComparison);
 146 }
 147
 148 // TODO: The time for OpenCL kernel compilation means these tests time
 149 //       out. Once that compilation is cached for the whole process, these
 150 //       tests can run in such configurations.
 151 // These tests are very sensitive, so we only run them in double precision.
 152 // As we change call ordering, they might actually become too strict to be useful.
 153 #if GMX_GPU != GMX_GPU_OPENCL && GMX_DOUBLE
 154 INSTANTIATE_TEST_CASE_P(SimulatorsAreEquivalentDefaultModular,
 155                         SimulatorComparisonTest,
 156                         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 157                                                               ::testing::Values("md-vv"),
 158                                                               ::testing::Values("no", "v-rescale"),
 159                                                               ::testing::Values("no")),
 160                                            ::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
 161 INSTANTIATE_TEST_CASE_P(
 162         SimulatorsAreEquivalentDefaultLegacy,
 163         SimulatorComparisonTest,
 164         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 165                                               ::testing::Values("md"),
 166                                               ::testing::Values("no", "v-rescale"),
 167                                               ::testing::Values("no", "Parrinello-Rahman")),
 168                            ::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
 169 #else
 170 INSTANTIATE_TEST_CASE_P(DISABLED_SimulatorsAreEquivalentDefaultModular,
 171                         SimulatorComparisonTest,
 172                         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 173                                                               ::testing::Values("md-vv"),
 174                                                               ::testing::Values("no", "v-rescale"),
 175                                                               ::testing::Values("no")),
 176                                            ::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
 177 INSTANTIATE_TEST_CASE_P(
 178         DISABLED_SimulatorsAreEquivalentDefaultLegacy,
 179         SimulatorComparisonTest,
 180         ::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
 181                                               ::testing::Values("md"),
 182                                               ::testing::Values("no", "v-rescale"),
 183                                               ::testing::Values("no", "Parrinello-Rahman")),
 184                            ::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
 185 #endif
 186
 187 } // namespace
 188 } // namespace test
 189 } // namespace gmx