src/programs/mdrun/tests/minimize.cpp

   1 /*
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   4  * Copyright (c) 2018,2019, 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 for the energy minimization functionality.
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include <map>
  46 #include <memory>
  47 #include <string>
  48 #include <tuple>
  49 #include <vector>
  50
  51 #include <gtest/gtest.h>
  52
  53 #include "gromacs/options/filenameoption.h"
  54 #include "gromacs/topology/idef.h"
  55 #include "gromacs/topology/ifunc.h"
  56 #include "gromacs/trajectory/energyframe.h"
  57 #include "gromacs/trajectory/trajectoryframe.h"
  58 #include "gromacs/utility/basenetwork.h"
  59 #include "gromacs/utility/stringutil.h"
  60
  61 #include "testutils/mpitest.h"
  62 #include "testutils/refdata.h"
  63 #include "testutils/simulationdatabase.h"
  64 #include "testutils/testasserts.h"
  65
  66 #include "energycomparison.h"
  67 #include "energyreader.h"
  68 #include "moduletest.h"
  69
  70 namespace gmx
  71 {
  72 namespace test
  73 {
  74 namespace
  75 {
  76
  77 /*! \brief Test fixture base for energy minimizaiton
  78  *
  79  * This test ensures mdrun can run an energy minimization, reaching
  80  * a reproducible final energy.
  81  *
  82  * The choices for tolerance are arbitrary but sufficient. */
  83 class EnergyMinimizationTest :
  84     public MdrunTestFixture,
  85     public ::testing::WithParamInterface<std::tuple<std::string, std::string>>
  86 {
  87 };
  88
  89 /*! \brief Database of empirical tolerances for EM integrators on the various systems. */
  90 std::unordered_map<std::string, FloatingPointTolerance> potentialEnergyToleranceForSystem_g = {
  91     { { "argon12", relativeToleranceAsPrecisionDependentUlp(-1, 10, 200) },
  92       { "tip3p5", relativeToleranceAsPrecisionDependentUlp(-50, 200, 3800) },
  93       { "glycine_vacuo", relativeToleranceAsPrecisionDependentUlp(1000, 100, 100) },
  94       { "alanine_vsite_vacuo", relativeToleranceAsPrecisionDependentUlp(-160, 150, 400) },
  95       { "glycine_no_constraints_vacuo", relativeToleranceAsPrecisionDependentUlp(2000, 100, 100) } }
  96 };
  97
  98 TEST_P(EnergyMinimizationTest, WithinTolerances)
  99 {
 100     auto params         = GetParam();
 101     auto simulationName = std::get<0>(params);
 102     auto minimizer      = std::get<1>(params);
 103     SCOPED_TRACE(formatString("Comparing '%s' energy minimization for simulation '%s'",
 104                               minimizer.c_str(), simulationName.c_str()));
 105
 106     // TODO At some point we should also test PME-only ranks.
 107     int numRanksAvailable = getNumberOfTestMpiRanks();
 108     if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
 109     {
 110         fprintf(stdout,
 111                 "Test system '%s' cannot run with %d ranks.\n"
 112                 "The supported numbers are: %s\n",
 113                 simulationName.c_str(), numRanksAvailable,
 114                 reportNumbersOfPpRanksSupported(simulationName).c_str());
 115         return;
 116     }
 117
 118     auto mdpFieldValues =
 119             prepareMdpFieldValues(simulationName.c_str(), minimizer.c_str(), "no", "no");
 120     mdpFieldValues["nsteps"] = "4";
 121
 122     int maxWarningsTolerated = (minimizer == "l-bfgs") ? 1 : 0;
 123     // prepare the .tpr file
 124     {
 125         // TODO evolve grompp to report the number of warnings issued, so
 126         // tests always expect the right number.
 127         CommandLine caller;
 128         caller.append("grompp");
 129         caller.addOption("-maxwarn", maxWarningsTolerated);
 130         runner_.useTopGroAndNdxFromDatabase(simulationName);
 131         runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 132         EXPECT_EQ(0, runner_.callGrompp(caller));
 133     }
 134
 135     // do mdrun, preparing to check the energies later
 136     runner_.edrFileName_ = fileManager_.getTemporaryFilePath("minimize.edr");
 137     {
 138         CommandLine mdrunCaller;
 139         mdrunCaller.append("mdrun");
 140         if (minimizer == "l-bfgs" && getNumberOfTestMpiRanks() > 1)
 141         {
 142             // Ideally we would use this death test, but it is not
 143             // stable enough in Jenkins, so we just skip it.
 144             // EXPECT_DEATH_IF_SUPPORTED(runner_.callMdrun(mdrunCaller),
 145             //                          "L-BFGS minimization only supports a single rank");
 146             return;
 147         }
 148         else
 149         {
 150             ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
 151         }
 152     }
 153
 154     EnergyTermsToCompare energyTermsToCompare{ {
 155             { interaction_function[F_EPOT].longname, potentialEnergyToleranceForSystem_g.at(simulationName) },
 156     } };
 157
 158     TestReferenceData refData;
 159     auto              checker = refData.rootChecker()
 160                            .checkCompound("Simulation", simulationName)
 161                            .checkCompound("Minimizer", minimizer);
 162     checkEnergiesAgainstReferenceData(runner_.edrFileName_, energyTermsToCompare, &checker);
 163 }
 164
 165 //! Containers of systems and integrators to test.
 166 //! \{
 167 std::vector<std::string> unconstrainedSystemsToTest_g = { "argon12",
 168                                                           "glycine_no_constraints_vacuo" };
 169 std::vector<std::string> minimizersToTest_g           = { "steep", "cg", "l-bfgs" };
 170
 171 std::vector<std::string> constrainedSystemsToTest_g        = { "tip3p5", "glycine_vacuo",
 172                                                         "alanine_vsite_vacuo" };
 173 std::vector<std::string> minimizersToTestWithConstraints_g = { "steep", "cg" };
 174 //! \}
 175
 176 // The time for OpenCL kernel compilation means these tests might time
 177 // out. If that proves to be a problem, these can be disabled for
 178 // OpenCL builds. However, once that compilation is cached for the
 179 // lifetime of the whole test binary process, these tests should run in
 180 // such configurations.
 181 INSTANTIATE_TEST_CASE_P(MinimizersWorkWithConstraints,
 182                         EnergyMinimizationTest,
 183                         ::testing::Combine(::testing::ValuesIn(constrainedSystemsToTest_g),
 184                                            ::testing::ValuesIn(minimizersToTestWithConstraints_g)));
 185 INSTANTIATE_TEST_CASE_P(MinimizersWork,
 186                         EnergyMinimizationTest,
 187                         ::testing::Combine(::testing::ValuesIn(unconstrainedSystemsToTest_g),
 188                                            ::testing::ValuesIn(minimizersToTest_g)));
 189
 190 } // namespace
 191 } // namespace test
 192 } // namespace gmx