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 : public MdrunTestFixture,
  84                                public ::testing::WithParamInterface <
  85                                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 {{
  92      {
  93          "argon12",
  94          relativeToleranceAsPrecisionDependentUlp(-1, 10, 200)
  95      },
  96      {
  97          "tip3p5",
  98          relativeToleranceAsPrecisionDependentUlp(-50, 150, 3800)
  99      },
 100      {
 101          "glycine_vacuo",
 102          relativeToleranceAsPrecisionDependentUlp(1000, 100, 100)
 103      },
 104      {
 105          "alanine_vsite_vacuo",
 106          relativeToleranceAsPrecisionDependentUlp(-160, 150, 400)
 107      },
 108      {
 109          "glycine_no_constraints_vacuo",
 110          relativeToleranceAsPrecisionDependentUlp(2000, 100, 100)
 111      }
 112  }};
 113
 114 TEST_P(EnergyMinimizationTest, WithinTolerances)
 115 {
 116     auto params         = GetParam();
 117     auto simulationName = std::get<0>(params);
 118     auto minimizer      = std::get<1>(params);
 119     SCOPED_TRACE(formatString("Comparing '%s' energy minimization for simulation '%s'",
 120                               minimizer.c_str(), simulationName.c_str()));
 121
 122     // TODO At some point we should also test PME-only ranks.
 123     int numRanksAvailable = getNumberOfTestMpiRanks();
 124     if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
 125     {
 126         fprintf(stdout, "Test system '%s' cannot run with %d ranks.\n"
 127                 "The supported numbers are: %s\n",
 128                 simulationName.c_str(), numRanksAvailable,
 129                 reportNumbersOfPpRanksSupported(simulationName).c_str());
 130         return;
 131     }
 132
 133     auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
 134                                                 minimizer.c_str(),
 135                                                 "no", "no");
 136     mdpFieldValues["nsteps"] = "4";
 137
 138     int maxWarningsTolerated = (minimizer == "l-bfgs") ? 1 : 0;
 139     // prepare the .tpr file
 140     {
 141         // TODO evolve grompp to report the number of warnings issued, so
 142         // tests always expect the right number.
 143         CommandLine caller;
 144         caller.append("grompp");
 145         caller.addOption("-maxwarn", maxWarningsTolerated);
 146         runner_.useTopGroAndNdxFromDatabase(simulationName);
 147         runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 148         EXPECT_EQ(0, runner_.callGrompp(caller));
 149     }
 150
 151     // do mdrun, preparing to check the energies later
 152     runner_.edrFileName_ = fileManager_.getTemporaryFilePath("minimize.edr");
 153     {
 154         CommandLine mdrunCaller;
 155         mdrunCaller.append("mdrun");
 156         if (minimizer == "l-bfgs" && getNumberOfTestMpiRanks() > 1)
 157         {
 158             // Ideally we would use this death test, but it is not
 159             // stable enough in Jenkins, so we just skip it.
 160             //EXPECT_DEATH_IF_SUPPORTED(runner_.callMdrun(mdrunCaller),
 161             //                          "L-BFGS minimization only supports a single rank");
 162             return;
 163         }
 164         else
 165         {
 166             ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
 167         }
 168     }
 169
 170     EnergyTermsToCompare energyTermsToCompare
 171     {{
 172          {
 173              interaction_function[F_EPOT].longname, potentialEnergyToleranceForSystem_g.at(simulationName)
 174          },
 175      }};
 176
 177     TestReferenceData refData;
 178     auto              checker = refData.rootChecker()
 179             .checkCompound("Simulation", simulationName)
 180             .checkCompound("Minimizer", minimizer);
 181     checkEnergiesAgainstReferenceData(runner_.edrFileName_,
 182                                       energyTermsToCompare,
 183                                       &checker);
 184 }
 185
 186 //! Containers of systems and integrators to test.
 187 //! \{
 188 std::vector<std::string> unconstrainedSystemsToTest_g = { "argon12", "glycine_no_constraints_vacuo" };
 189 std::vector<std::string> minimizersToTest_g           = { "steep", "cg", "l-bfgs" };
 190
 191 std::vector<std::string> constrainedSystemsToTest_g        = { "tip3p5", "glycine_vacuo", "alanine_vsite_vacuo" };
 192 std::vector<std::string> minimizersToTestWithConstraints_g = { "steep", "cg" };
 193 //! \}
 194
 195 // The time for OpenCL kernel compilation means these tests might time
 196 // out. If that proves to be a problem, these can be disabled for
 197 // OpenCL builds. However, once that compilation is cached for the
 198 // lifetime of the whole test binary process, these tests should run in
 199 // such configurations.
 200 INSTANTIATE_TEST_CASE_P(MinimizersWorkWithConstraints, EnergyMinimizationTest,
 201                             ::testing::Combine(::testing::ValuesIn(constrainedSystemsToTest_g),
 202                                                    ::testing::ValuesIn(minimizersToTestWithConstraints_g)));
 203 INSTANTIATE_TEST_CASE_P(MinimizersWork, EnergyMinimizationTest,
 204                             ::testing::Combine(::testing::ValuesIn(unconstrainedSystemsToTest_g),
 205                                                    ::testing::ValuesIn(minimizersToTest_g)));
 206
 207 } // namespace
 208 } // namespace test
 209 } // namespace gmx