src/programs/mdrun/tests/pmetest.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * This implements basic PME sanity test (using single-rank mdrun).
  38  * It runs the input system with PME for several steps (on CPU and GPU, if available),
  39  * and checks the reciprocal and conserved energies.
  40  * TODO: implement multi-rank tests as well.
  41  *
  42  * \author Aleksei Iupinov <a.yupinov@gmail.com>
  43  * \ingroup module_mdrun_integration_tests
  44  */
  45 #include "gmxpre.h"
  46
  47 #include "config.h"
  48
  49 #include <map>
  50 #include <string>
  51 #include <vector>
  52
  53 #include "gromacs/gpu_utils/gpu_utils.h"
  54 #include "gromacs/hardware/gpu_hw_info.h"
  55 #include "gromacs/utility/cstringutil.h"
  56 #include "gromacs/utility/stringutil.h"
  57
  58 #include "testutils/refdata.h"
  59
  60 #include "energyreader.h"
  61 #include "moduletest.h"
  62
  63 namespace gmx
  64 {
  65 namespace test
  66 {
  67 namespace
  68 {
  69
  70 //! A basic PME runner
  71 class PmeTest : public MdrunTestFixture
  72 {
  73     public:
  74         //! Before any test is run, work out whether any compatible GPUs exist.
  75         static void SetUpTestCase();
  76         //! Store whether any compatible GPUs exist.
  77         static bool s_hasCompatibleCudaGpus;
  78 };
  79
  80 bool PmeTest::s_hasCompatibleCudaGpus = false;
  81
  82 void PmeTest::SetUpTestCase()
  83 {
  84     gmx_gpu_info_t gpuInfo {};
  85     char           detection_error[STRLEN];
  86     GMX_UNUSED_VALUE(detection_error); //TODO
  87     // It would be nicer to do this detection once and have mdrun
  88     // re-use it, but this is OK. Note that this also caters for when
  89     // there is no GPU support in the build.
  90     if (GMX_GPU == GMX_GPU_CUDA &&
  91         (detect_gpus(&gpuInfo, detection_error) >= 0) &&
  92         gpuInfo.n_dev_compatible > 0)
  93     {
  94         s_hasCompatibleCudaGpus = true;
  95     }
  96     free_gpu_info(&gpuInfo);
  97 }
  98
  99 TEST_F(PmeTest, ReproducesEnergies)
 100 {
 101     const int   nsteps     = 20;
 102     std::string theMdpFile = formatString("coulombtype     = PME\n"
 103                                           "nstcalcenergy   = 1\n"
 104                                           "nstenergy       = 1\n"
 105                                           "pme-order       = 4\n"
 106                                           "nsteps          = %d\n",
 107                                           nsteps);
 108
 109     runner_.useStringAsMdpFile(theMdpFile);
 110
 111     const std::string inputFile = "spc-and-methanol";
 112     runner_.useTopGroAndNdxFromDatabase(inputFile.c_str());
 113
 114     EXPECT_EQ(0, runner_.callGrompp());
 115
 116     //TODO test all proper/improper combinations in more thorough way?
 117     std::map < std::string, std::vector < const char *>> runModes;
 118     runModes["PmeOnCpu"] = {"-pme", "cpu"};
 119     runModes["PmeAuto"]  = {"-pme", "auto"};
 120     // TODO uncomment this when functionality gets activated.
 121     //runModes["PmeOnGpuFftOnCpu"] = {"-pme", "gpu", "-pmefft", "cpu"};
 122     runModes["PmeOnGpuFftOnGpu"] = {"-pme", "gpu", "-pmefft", "gpu"};
 123     runModes["PmeOnGpuFftAuto"]  = {"-pme", "gpu", "-pmefft", "auto"};
 124     TestReferenceData    refData;
 125     TestReferenceChecker rootChecker(refData.rootChecker());
 126
 127     for (const auto &mode : runModes)
 128     {
 129         auto modeTargetsGpus = (mode.first.find("Gpu") != std::string::npos);
 130         if (modeTargetsGpus && !s_hasCompatibleCudaGpus)
 131         {
 132             // This run mode will cause a fatal error from mdrun when
 133             // it can't find GPUs, which is not something we're trying
 134             // to test here.
 135             continue;
 136         }
 137
 138         runner_.edrFileName_ = fileManager_.getTemporaryFilePath(inputFile + "_" + mode.first + ".edr");
 139
 140         CommandLine commandLine(mode.second);
 141         commandLine.append("-notunepme"); // for reciprocal energy reproducibility
 142         ASSERT_EQ(0, runner_.callMdrun(commandLine));
 143
 144         auto energyReader      = openEnergyFileToReadFields(runner_.edrFileName_, {"Coul. recip.", "Total Energy", "Kinetic En."});
 145         auto conservedChecker  = rootChecker.checkCompound("Energy", "Conserved");
 146         auto reciprocalChecker = rootChecker.checkCompound("Energy", "Reciprocal");
 147         for (int i = 0; i <= nsteps; i++)
 148         {
 149             EnergyFrame frame            = energyReader->frame();
 150             std::string stepNum          = gmx::formatString("%d", i);
 151             const real  conservedEnergy  = frame.at("Total Energy");
 152             const real  reciprocalEnergy = frame.at("Coul. recip.");
 153             if (i == 0)
 154             {
 155                 // use first step values as references for tolerance
 156                 const real startingKineticEnergy = frame.at("Kinetic En.");
 157                 const auto conservedTolerance    = relativeToleranceAsFloatingPoint(startingKineticEnergy, 2e-5);
 158                 const auto reciprocalTolerance   = relativeToleranceAsFloatingPoint(reciprocalEnergy, 2e-5);
 159                 reciprocalChecker.setDefaultTolerance(reciprocalTolerance);
 160                 conservedChecker.setDefaultTolerance(conservedTolerance);
 161             }
 162             conservedChecker.checkReal(conservedEnergy, stepNum.c_str());
 163             reciprocalChecker.checkReal(reciprocalEnergy, stepNum.c_str());
 164         }
 165     }
 166 }
 167
 168 }
 169 }
 170 }