src/programs/mdrun/tests/minimize.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2018, 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
   7  * top-level source directory and at http://www.gromacs.org.
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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/compat/make_unique.h"
  54 #include "gromacs/options/filenameoption.h"
  55 #include "gromacs/topology/idef.h"
  56 #include "gromacs/topology/ifunc.h"
  57 #include "gromacs/trajectory/energyframe.h"
  58 #include "gromacs/trajectory/trajectoryframe.h"
  59 #include "gromacs/utility/basenetwork.h"
  60 #include "gromacs/utility/stringutil.h"
  61
  62 #include "testutils/mpitest.h"
  63 #include "testutils/refdata.h"
  64 #include "testutils/testasserts.h"
  65
  66 #include "energycomparison.h"
  67 #include "energyreader.h"
  68 #include "moduletest.h"
  69 #include "simulationdatabase.h"
  70
  71 namespace gmx
  72 {
  73 namespace test
  74 {
  75 namespace
  76 {
  77
  78 /*! \brief Test fixture base for energy minimizaiton
  79  *
  80  * This test ensures mdrun can run an energy minimization, reaching
  81  * a reproducible final energy.
  82  *
  83  * The choices for tolerance are arbitrary but sufficient. */
  84 class EnergyMinimizationTest : public MdrunTestFixture,
  85                                public ::testing::WithParamInterface <
  86                                std::tuple < std::string, std::string>>
  87 {
  88 };
  89
  90 /*! \brief Database of empirical tolerances for EM integrators on the various systems. */
  91 std::unordered_map<std::string, FloatingPointTolerance> potentialEnergyToleranceForSystem_g =
  92 {{
  93      {
  94          "argon12",
  95          relativeToleranceAsPrecisionDependentUlp(-1, 10, 200)
  96      },
  97      {
  98          "spc5",
  99          relativeToleranceAsPrecisionDependentUlp(-50, 150, 3500)
 100      },
 101      {
 102          "glycine_vacuo",
 103          relativeToleranceAsPrecisionDependentUlp(1000, 100, 100)
 104      },
 105      {
 106          "alanine_vsite_vacuo",
 107          relativeToleranceAsPrecisionDependentUlp(-160, 150, 400)
 108      },
 109      {
 110          "glycine_no_constraints_vacuo",
 111          relativeToleranceAsPrecisionDependentUlp(2000, 100, 100)
 112      }
 113  }};
 114
 115 TEST_P(EnergyMinimizationTest, WithinTolerances)
 116 {
 117     auto params         = GetParam();
 118     auto simulationName = std::get<0>(params);
 119     auto minimizer      = std::get<1>(params);
 120     SCOPED_TRACE(formatString("Comparing '%s' energy minimization for simulation '%s'",
 121                               minimizer.c_str(), simulationName.c_str()));
 122
 123     auto mdpFieldValues = prepareMdpFieldValues(simulationName.c_str(),
 124                                                 minimizer.c_str(),
 125                                                 "no", "no");
 126     mdpFieldValues["nsteps"] = "4";
 127
 128     int maxWarningsTolerated = (minimizer == "l-bfgs") ? 1 : 0;
 129     // prepare the .tpr file
 130     {
 131         // TODO evolve grompp to report the number of warnings issued, so
 132         // tests always expect the right number.
 133         CommandLine caller;
 134         caller.append("grompp");
 135         caller.addOption("-maxwarn", maxWarningsTolerated);
 136         runner_.useTopGroAndNdxFromDatabase(simulationName);
 137         runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
 138         EXPECT_EQ(0, runner_.callGrompp(caller));
 139     }
 140
 141     // do mdrun, preparing to check the energies later
 142     runner_.edrFileName_ = fileManager_.getTemporaryFilePath("minimize.edr");
 143     {
 144         CommandLine mdrunCaller;
 145         mdrunCaller.append("mdrun");
 146         if (minimizer == "l-bfgs" && getNumberOfTestMpiRanks() > 1)
 147         {
 148             // Ideally we would use this death test, but it is not
 149             // stable enough in Jenkins, so we just skip it.
 150             //EXPECT_DEATH_IF_SUPPORTED(runner_.callMdrun(mdrunCaller),
 151             //                          "L-BFGS minimization only supports a single rank");
 152             return;
 153         }
 154         else
 155         {
 156             ASSERT_EQ(0, runner_.callMdrun(mdrunCaller));
 157         }
 158     }
 159
 160     EnergyTolerances energiesToMatch
 161     {{
 162          {
 163              interaction_function[F_EPOT].longname, potentialEnergyToleranceForSystem_g.at(simulationName)
 164          },
 165      }};
 166
 167     TestReferenceData refData;
 168     auto              checker = refData.rootChecker()
 169             .checkCompound("Simulation", simulationName)
 170             .checkCompound("Minimizer", minimizer);
 171     checkEnergiesAgainstReferenceData(runner_.edrFileName_,
 172                                       energiesToMatch,
 173                                       &checker);
 174 }
 175
 176 //! Containers of systems and integrators to test.
 177 //! \{
 178 std::vector<std::string> unconstrainedSystemsToTest_g = { "argon12", "glycine_no_constraints_vacuo" };
 179 std::vector<std::string> minimizersToTest_g           = { "steep", "cg", "l-bfgs" };
 180
 181 std::vector<std::string> constrainedSystemsToTest_g        = { "spc5", "glycine_vacuo", "alanine_vsite_vacuo" };
 182 std::vector<std::string> minimizersToTestWithConstraints_g = { "steep", "cg" };
 183 //! \}
 184
 185 // The time for OpenCL kernel compilation means these tests might time
 186 // out. If that proves to be a problem, these can be disabled for
 187 // OpenCL builds. However, once that compilation is cached for the
 188 // lifetime of the whole test binary process, these tests should run in
 189 // such configurations.
 190 INSTANTIATE_TEST_CASE_P(MinimizersWorkWithConstraints, EnergyMinimizationTest,
 191                             ::testing::Combine(::testing::ValuesIn(constrainedSystemsToTest_g),
 192                                                    ::testing::ValuesIn(minimizersToTestWithConstraints_g)));
 193 INSTANTIATE_TEST_CASE_P(MinimizersWork, EnergyMinimizationTest,
 194                             ::testing::Combine(::testing::ValuesIn(unconstrainedSystemsToTest_g),
 195                                                    ::testing::ValuesIn(minimizersToTest_g)));
 196
 197 } // namespace
 198 } // namespace test
 199 } // namespace gmx