src/programs/mdrun/tests/mimic.cpp

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  35
  36 /*! \internal \file
  37  * \brief
  38  * Tests for MiMiC forces computation
  39  *
  40  * \author Viacheslav Bolnykh <v.bolnykh@hpc-leap.eu>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include <gtest/gtest.h>
  46
  47 #include "gromacs/topology/ifunc.h"
  48 #include "gromacs/trajectory/energyframe.h"
  49 #include "gromacs/utility/basenetwork.h"
  50 #include "gromacs/utility/stringutil.h"
  51
  52 #include "testutils/cmdlinetest.h"
  53 #include "testutils/refdata.h"
  54 #include "testutils/simulationdatabase.h"
  55
  56 #include "energycomparison.h"
  57 #include "energyreader.h"
  58 #include "moduletest.h"
  59
  60 namespace gmx
  61 {
  62 namespace test
  63 {
  64
  65 //! Test fixture for bonded interactions
  66 class MimicTest : public gmx::test::MdrunTestFixture
  67 {
  68     public:
  69         //! Execute the trajectory writing test
  70         void setupGrompp(const char *index_file, const char *top_file, const char *gro_file)
  71         {
  72             runner_.topFileName_ = TestFileManager::getInputFilePath(top_file);
  73             runner_.groFileName_ = TestFileManager::getInputFilePath(gro_file);
  74             runner_.ndxFileName_ = TestFileManager::getInputFilePath(index_file);
  75             runner_.useStringAsMdpFile("integrator                = mimic\n"
  76                                        "QMMM-grps                 = QMatoms");
  77         }
  78         //! Prepare an mdrun caller
  79         CommandLine setupMdrun()
  80         {
  81             CommandLine rerunCaller;
  82             rerunCaller.append("mdrun");
  83             rerunCaller.addOption("-rerun", runner_.groFileName_);
  84             runner_.edrFileName_ = fileManager_.getTemporaryFilePath(".edr");
  85             return rerunCaller;
  86         }
  87         //! Check the output of mdrun
  88         void checkMdrun()
  89         {
  90             EnergyTolerances energiesToMatch
  91             {{
  92                  {
  93                      interaction_function[F_EPOT].longname, relativeToleranceAsFloatingPoint(-20.1, 1e-4)
  94                  },
  95              }};
  96
  97             TestReferenceData refData;
  98             auto              checker = refData.rootChecker();
  99             checkEnergiesAgainstReferenceData(runner_.edrFileName_,
 100                                               energiesToMatch,
 101                                               &checker);
 102         }
 103 };
 104
 105 // This test checks if the energies produced with one quantum molecule are reasonable
 106 TEST_F(MimicTest, OneQuantumMol)
 107 {
 108     setupGrompp("1quantum.ndx", "4water.top", "4water.gro");
 109     if (gmx_node_rank() == 0)
 110     {
 111         EXPECT_EQ(0, runner_.callGromppOnThisRank());
 112     }
 113
 114     test::CommandLine rerunCaller = setupMdrun();
 115
 116     int               dummy  = 0;
 117     if (gmx_mpi_initialized())
 118     {
 119         gmx_broadcast_world(sizeof(int), &dummy);
 120     }
 121     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 122     if (gmx_node_rank() == 0)
 123     {
 124         checkMdrun();
 125     }
 126     // Stupid way of synchronizining ranks but simplest API does not allow us to have any other
 127     if (gmx_mpi_initialized())
 128     {
 129         gmx_broadcast_world(sizeof(int), &dummy);
 130     }
 131 }
 132
 133 // This test checks if the energies produced with all quantum molecules are reasonable (0)
 134 TEST_F(MimicTest, AllQuantumMol)
 135 {
 136     setupGrompp("allquantum.ndx", "4water.top", "4water.gro");
 137     if (gmx_node_rank() == 0)
 138     {
 139         EXPECT_EQ(0, runner_.callGromppOnThisRank());
 140     }
 141
 142     test::CommandLine rerunCaller = setupMdrun();
 143     int               dummy       = 0;
 144     if (gmx_mpi_initialized())
 145     {
 146         gmx_broadcast_world(sizeof(int), &dummy);
 147     }
 148     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 149     if (gmx_node_rank() == 0)
 150     {
 151         checkMdrun();
 152     }
 153     if (gmx_mpi_initialized())
 154     {
 155         gmx_broadcast_world(sizeof(int), &dummy);
 156     }
 157 }
 158
 159 // This test checks if the energies produced with two quantum molecules are reasonable
 160 // Needed to check the LJ intermolecular exclusions
 161 TEST_F(MimicTest, TwoQuantumMol)
 162 {
 163     setupGrompp("2quantum.ndx", "4water.top", "4water.gro");
 164     if (gmx_node_rank() == 0)
 165     {
 166         EXPECT_EQ(0, runner_.callGromppOnThisRank());
 167     }
 168
 169     test::CommandLine rerunCaller = setupMdrun();
 170     int               dummy       = 0;
 171     if (gmx_mpi_initialized())
 172     {
 173         gmx_broadcast_world(sizeof(int), &dummy);
 174     }
 175     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 176     if (gmx_node_rank() == 0)
 177     {
 178         checkMdrun();
 179     }
 180     if (gmx_mpi_initialized())
 181     {
 182         gmx_broadcast_world(sizeof(int), &dummy);
 183     }
 184 }
 185
 186 // This test checks if the energies produced with QM/MM boundary cutting the bond are ok
 187 TEST_F(MimicTest, BondCuts)
 188 {
 189     setupGrompp("ala.ndx", "ala.top", "ala.gro");
 190     if (gmx_node_rank() == 0)
 191     {
 192         EXPECT_EQ(0, runner_.callGromppOnThisRank());
 193     }
 194
 195     test::CommandLine rerunCaller = setupMdrun();
 196     int               dummy       = 0;
 197     if (gmx_mpi_initialized())
 198     {
 199         gmx_broadcast_world(sizeof(int), &dummy);
 200     }
 201     ASSERT_EQ(0, runner_.callMdrun(rerunCaller));
 202     if (gmx_node_rank() == 0)
 203     {
 204         checkMdrun();
 205     }
 206     if (gmx_mpi_initialized())
 207     {
 208         gmx_broadcast_world(sizeof(int), &dummy);
 209     }
 210 }
 211
 212 } // namespace test
 213
 214 } // namespace gmx