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37 * This implements basic PME sanity tests.
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 * As part of mdrun-test, this will always run single rank PME simulation.
41 * As part of mdrun-mpi-test, this will run same as above when a single rank is requested,
42 * or a simulation with a single separate PME rank ("-npme 1") when multiple ranks are requested.
43 * \todo Extend and generalize this for more multi-rank tests (-npme 0, -npme 2, etc).
44 * \todo Implement death tests (e.g. for PME GPU decomposition).
46 * \author Aleksei Iupinov <a.yupinov@gmail.com>
47 * \ingroup module_mdrun_integration_tests
57 #include <gtest/gtest-spi.h>
59 #include "gromacs/gpu_utils/gpu_utils.h"
60 #include "gromacs/hardware/gpu_hw_info.h"
61 #include "gromacs/utility/cstringutil.h"
62 #include "gromacs/utility/gmxmpi.h"
63 #include "gromacs/utility/stringutil.h"
65 #include "testutils/mpitest.h"
66 #include "testutils/refdata.h"
68 #include "energyreader.h"
69 #include "moduletest.h"
78 /*! \brief A basic PME runner
80 * \todo Consider also using GpuTest class. */
81 class PmeTest : public MdrunTestFixture
84 //! Before any test is run, work out whether any compatible GPUs exist.
85 static void SetUpTestCase();
86 //! Store whether any compatible GPUs exist.
87 static bool s_hasCompatibleCudaGpus;
88 //! Convenience typedef
89 using RunModesList = std::map < std::string, std::vector < const char *>>;
90 //! Runs the test with the given inputs
91 void runTest(const RunModesList &runModes);
94 bool PmeTest::s_hasCompatibleCudaGpus = false;
96 void PmeTest::SetUpTestCase()
98 gmx_gpu_info_t gpuInfo {};
99 // It would be nicer to do this detection once and have mdrun
100 // re-use it, but this is OK. Note that this also caters for when
101 // there is no GPU support in the build.
103 // TODO report any error messages gracefully.
104 if (GMX_GPU == GMX_GPU_CUDA &&
105 canDetectGpus(nullptr))
108 s_hasCompatibleCudaGpus = (gpuInfo.n_dev_compatible > 0);
110 free_gpu_info(&gpuInfo);
113 void PmeTest::runTest(const RunModesList &runModes)
115 const std::string inputFile = "spc-and-methanol";
116 runner_.useTopGroAndNdxFromDatabase(inputFile.c_str());
118 // With single rank we can and will always test PP+PME as part of mdrun-test.
119 // With multiple ranks we can additionally test a single PME-only rank within mdrun-mpi-test.
120 const bool parallelRun = (getNumberOfTestMpiRanks() > 1);
121 const bool useSeparatePme = parallelRun;
123 EXPECT_EQ(0, runner_.callGrompp());
125 TestReferenceData refData;
126 TestReferenceChecker rootChecker(refData.rootChecker());
127 const bool thisRankChecks = (gmx_node_rank() == 0);
130 EXPECT_NONFATAL_FAILURE(rootChecker.checkUnusedEntries(), ""); // skip checks on other ranks
132 for (const auto &mode : runModes)
134 auto modeTargetsGpus = (mode.first.find("Gpu") != std::string::npos);
135 if (modeTargetsGpus && !s_hasCompatibleCudaGpus)
137 // This run mode will cause a fatal error from mdrun when
138 // it can't find GPUs, which is not something we're trying
143 runner_.edrFileName_ = fileManager_.getTemporaryFilePath(inputFile + "_" + mode.first + ".edr");
145 CommandLine commandLine(mode.second);
147 const bool usePmeTuning = (mode.first.find("Tune") != std::string::npos);
150 commandLine.append("-tunepme");
151 commandLine.addOption("-nstlist", 1); // a new grid every step
155 commandLine.append("-notunepme"); // for reciprocal energy reproducibility
159 commandLine.addOption("-npme", 1);
162 ASSERT_EQ(0, runner_.callMdrun(commandLine));
166 auto energyReader = openEnergyFileToReadFields(runner_.edrFileName_, {"Coul. recip.", "Total Energy", "Kinetic En."});
167 auto conservedChecker = rootChecker.checkCompound("Energy", "Conserved");
168 auto reciprocalChecker = rootChecker.checkCompound("Energy", "Reciprocal");
169 bool firstIteration = true;
170 while (energyReader->readNextFrame())
172 const EnergyFrame &frame = energyReader->frame();
173 const std::string stepName = frame.getFrameName();
174 const real conservedEnergy = frame.at("Total Energy");
175 const real reciprocalEnergy = frame.at("Coul. recip.");
178 // use first step values as references for tolerance
179 const real startingKineticEnergy = frame.at("Kinetic En.");
180 const auto conservedTolerance = relativeToleranceAsFloatingPoint(startingKineticEnergy, 2e-5);
181 const auto reciprocalTolerance = relativeToleranceAsFloatingPoint(reciprocalEnergy, 3e-5);
182 reciprocalChecker.setDefaultTolerance(reciprocalTolerance);
183 conservedChecker.setDefaultTolerance(conservedTolerance);
184 firstIteration = false;
186 conservedChecker.checkReal(conservedEnergy, stepName.c_str());
187 if (!usePmeTuning) // with PME tuning come differing grids and differing reciprocal energy
189 reciprocalChecker.checkReal(reciprocalEnergy, stepName.c_str());
196 TEST_F(PmeTest, ReproducesEnergies)
198 const int nsteps = 20;
199 const std::string theMdpFile = formatString("coulombtype = PME\n"
200 "nstcalcenergy = 1\n"
207 runner_.useStringAsMdpFile(theMdpFile);
209 //TODO test all proper/improper combinations in more thorough way?
210 RunModesList runModes;
211 runModes["PmeOnCpu"] = {"-pme", "cpu"};
212 runModes["PmeAuto"] = {"-pme", "auto"};
213 runModes["PmeOnGpuFftOnCpu"] = {"-pme", "gpu", "-pmefft", "cpu"};
214 runModes["PmeOnGpuFftOnGpu"] = {"-pme", "gpu", "-pmefft", "gpu"};
215 runModes["PmeOnGpuFftAuto"] = {"-pme", "gpu", "-pmefft", "auto"};
216 // same manual modes but marked for PME tuning
217 runModes["PmeOnCpuTune"] = {"-pme", "cpu"};
218 runModes["PmeOnGpuFftOnCpuTune"] = {"-pme", "gpu", "-pmefft", "cpu"};
219 runModes["PmeOnGpuFftOnGpuTune"] = {"-pme", "gpu", "-pmefft", "gpu"};
224 TEST_F(PmeTest, ScalesTheBox)
226 const int nsteps = 0;
227 const std::string theMdpFile = formatString("coulombtype = PME\n"
228 "nstcalcenergy = 1\n"
233 "ewald-geometry = 3dc\n"
234 "wall_atomtype = OMet CMet\n"
235 "wall_density = 9 9.0\n"
236 "wall-ewald-zfac = 5\n"
241 runner_.useStringAsMdpFile(theMdpFile);
243 RunModesList runModes;
244 runModes["PmeOnCpu"] = {"-pme", "cpu"};
245 runModes["PmeOnGpuFftOnCpu"] = {"-pme", "gpu", "-pmefft", "cpu"};
246 runModes["PmeOnGpuFftOnGpu"] = {"-pme", "gpu", "-pmefft", "gpu"};