src/gromacs/mdtypes/tests/multipletimestepping.cpp

   1 /*
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   4  * Copyright (c) 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 /*! \internal \file
  36  * \brief
  37  * Tests for the MultipleTimeStepping class and stand-alone functions.
  38  *
  39  * \author berk Hess <hess@kth.se>
  40  * \ingroup module_mdtypes
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/mdtypes/multipletimestepping.h"
  45
  46 #include <gmock/gmock.h>
  47 #include <gtest/gtest.h>
  48
  49 #include "gromacs/mdtypes/inputrec.h"
  50 #include "gromacs/utility/gmxassert.h"
  51 #include "gromacs/utility/smalloc.h"
  52
  53 #include "testutils/testasserts.h"
  54
  55 namespace gmx
  56 {
  57
  58 namespace test
  59 {
  60
  61 namespace
  62 {
  63
  64 //! brief Sets up the MTS levels in \p ir and tests whether the number of errors matches \p numExpectedErrors
  65 void setAndCheckMtsLevels(const GromppMtsOpts& mtsOpts, t_inputrec* ir, const int numExpectedErrors)
  66 {
  67     std::vector<std::string> errorMessages;
  68     ir->useMts    = true;
  69     ir->mtsLevels = setupMtsLevels(mtsOpts, &errorMessages);
  70
  71     if (haveValidMtsSetup(*ir))
  72     {
  73         std::vector<std::string> errorMessagesCheck = checkMtsRequirements(*ir);
  74
  75         // Concatenate the two lists with error messages
  76         errorMessages.insert(errorMessages.end(), errorMessagesCheck.begin(), errorMessagesCheck.end());
  77     }
  78
  79     EXPECT_EQ(errorMessages.size(), numExpectedErrors);
  80 }
  81
  82 } // namespace
  83
  84 //! Checks that only numLevels = 2 does not produce an error
  85 TEST(MultipleTimeStepping, ChecksNumLevels)
  86 {
  87     for (int numLevels = 0; numLevels <= 3; numLevels++)
  88     {
  89         GromppMtsOpts mtsOpts;
  90         mtsOpts.numLevels    = numLevels;
  91         mtsOpts.level2Factor = 2;
  92
  93         t_inputrec ir;
  94
  95         setAndCheckMtsLevels(mtsOpts, &ir, numLevels != 2 ? 1 : 0);
  96     }
  97 }
  98
  99 //! Test that each force group works
 100 TEST(MultipleTimeStepping, SelectsForceGroups)
 101 {
 102     for (int forceGroupIndex = 0; forceGroupIndex < static_cast<int>(MtsForceGroups::Count);
 103          forceGroupIndex++)
 104     {
 105         const MtsForceGroups forceGroup = static_cast<MtsForceGroups>(forceGroupIndex);
 106         SCOPED_TRACE("Testing force group " + mtsForceGroupNames[forceGroup]);
 107
 108         GromppMtsOpts mtsOpts;
 109         mtsOpts.numLevels    = 2;
 110         mtsOpts.level2Forces = mtsForceGroupNames[forceGroup];
 111         mtsOpts.level2Factor = 2;
 112
 113         t_inputrec ir;
 114
 115         setAndCheckMtsLevels(mtsOpts, &ir, 0);
 116
 117         EXPECT_EQ(ir.mtsLevels[1].forceGroups.count(), 1);
 118         EXPECT_EQ(ir.mtsLevels[1].forceGroups[forceGroupIndex], true);
 119     }
 120 }
 121
 122 //! Checks that factor is checked
 123 TEST(MultipleTimeStepping, ChecksStepFactor)
 124 {
 125     for (int stepFactor = 0; stepFactor <= 3; stepFactor++)
 126     {
 127         GromppMtsOpts mtsOpts;
 128         mtsOpts.numLevels    = 2;
 129         mtsOpts.level2Factor = stepFactor;
 130
 131         t_inputrec ir;
 132
 133         setAndCheckMtsLevels(mtsOpts, &ir, stepFactor < 2 ? 1 : 0);
 134     }
 135 }
 136
 137 namespace
 138 {
 139
 140 GromppMtsOpts simpleMtsOpts()
 141 {
 142     GromppMtsOpts mtsOpts;
 143     mtsOpts.numLevels    = 2;
 144     mtsOpts.level2Forces = "nonbonded";
 145     mtsOpts.level2Factor = 4;
 146
 147     return mtsOpts;
 148 }
 149
 150 } // namespace
 151
 152 TEST(MultipleTimeStepping, ChecksPmeIsAtLastLevel)
 153 {
 154     const GromppMtsOpts mtsOpts = simpleMtsOpts();
 155
 156     t_inputrec ir;
 157     ir.coulombtype = eelPME;
 158
 159     setAndCheckMtsLevels(mtsOpts, &ir, 1);
 160 }
 161
 162 //! Test fixture base for parametrizing interval tests
 163 using MtsIntervalTestParams = std::tuple<std::string, int>;
 164 class MtsIntervalTest : public ::testing::Test, public ::testing::WithParamInterface<MtsIntervalTestParams>
 165 {
 166 public:
 167     MtsIntervalTest()
 168     {
 169         const auto  params        = GetParam();
 170         const auto& parameterName = std::get<0>(params);
 171         const auto  interval      = std::get<1>(params);
 172         numExpectedErrors_        = (interval == 4 ? 0 : 1);
 173
 174         if (parameterName == "nstcalcenergy")
 175         {
 176             ir_.nstcalcenergy = interval;
 177         }
 178         else if (parameterName == "nstenergy")
 179         {
 180             ir_.nstenergy = interval;
 181         }
 182         else if (parameterName == "nstfout")
 183         {
 184             ir_.nstfout = interval;
 185         }
 186         else if (parameterName == "nstlist")
 187         {
 188             ir_.nstlist = interval;
 189         }
 190         else if (parameterName == "nstdhdl")
 191         {
 192             ir_.efep             = efepYES;
 193             ir_.fepvals->nstdhdl = interval;
 194         }
 195         else
 196
 197         {
 198             GMX_RELEASE_ASSERT(false, "unknown parameter name");
 199         }
 200     }
 201
 202     t_inputrec ir_;
 203     int        numExpectedErrors_;
 204 };
 205
 206 TEST_P(MtsIntervalTest, Works)
 207 {
 208     const GromppMtsOpts mtsOpts = simpleMtsOpts();
 209
 210     setAndCheckMtsLevels(mtsOpts, &ir_, numExpectedErrors_);
 211 }
 212
 213 INSTANTIATE_TEST_CASE_P(
 214         ChecksStepInterval,
 215         MtsIntervalTest,
 216         ::testing::Combine(
 217                 ::testing::Values("nstcalcenergy", "nstenergy", "nstfout", "nstlist", "nstdhdl"),
 218                 ::testing::Values(3, 4, 5)));
 219
 220 // Check that correct input does not produce errors
 221 TEST(MultipleTimeStepping, ChecksIntegrator)
 222 {
 223     const GromppMtsOpts mtsOpts = simpleMtsOpts();
 224
 225     t_inputrec ir;
 226     ir.eI = eiBD;
 227
 228     setAndCheckMtsLevels(mtsOpts, &ir, 1);
 229 }
 230
 231 } // namespace test
 232 } // namespace gmx