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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/trajectory/energyframe.h"
62 #include "gromacs/utility/cstringutil.h"
63 #include "gromacs/utility/gmxmpi.h"
64 #include "gromacs/utility/stringutil.h"
66 #include "testutils/mpitest.h"
67 #include "testutils/refdata.h"
69 #include "energyreader.h"
70 #include "moduletest.h"
79 /*! \brief A basic PME runner
81 * \todo Consider also using GpuTest class. */
82 class PmeTest : public MdrunTestFixture
85 //! Before any test is run, work out whether any compatible GPUs exist.
86 static void SetUpTestCase();
87 //! Store whether any compatible GPUs exist.
88 static bool s_hasCompatibleCudaGpus;
89 //! Convenience typedef
90 using RunModesList = std::map < std::string, std::vector < const char *>>;
91 //! Runs the test with the given inputs
92 void runTest(const RunModesList &runModes);
95 bool PmeTest::s_hasCompatibleCudaGpus = false;
97 void PmeTest::SetUpTestCase()
99 gmx_gpu_info_t gpuInfo {};
100 // It would be nicer to do this detection once and have mdrun
101 // re-use it, but this is OK. Note that this also caters for when
102 // there is no GPU support in the build.
104 // TODO report any error messages gracefully.
105 if (GMX_GPU == GMX_GPU_CUDA &&
106 canDetectGpus(nullptr))
109 s_hasCompatibleCudaGpus = (gpuInfo.n_dev_compatible > 0);
111 free_gpu_info(&gpuInfo);
114 void PmeTest::runTest(const RunModesList &runModes)
116 const std::string inputFile = "spc-and-methanol";
117 runner_.useTopGroAndNdxFromDatabase(inputFile.c_str());
119 // With single rank we can and will always test PP+PME as part of mdrun-test.
120 // With multiple ranks we can additionally test a single PME-only rank within mdrun-mpi-test.
121 const bool parallelRun = (getNumberOfTestMpiRanks() > 1);
122 const bool useSeparatePme = parallelRun;
124 EXPECT_EQ(0, runner_.callGrompp());
126 TestReferenceData refData;
127 TestReferenceChecker rootChecker(refData.rootChecker());
128 const bool thisRankChecks = (gmx_node_rank() == 0);
131 EXPECT_NONFATAL_FAILURE(rootChecker.checkUnusedEntries(), ""); // skip checks on other ranks
133 for (const auto &mode : runModes)
135 auto modeTargetsGpus = (mode.first.find("Gpu") != std::string::npos);
136 if (modeTargetsGpus && !s_hasCompatibleCudaGpus)
138 // This run mode will cause a fatal error from mdrun when
139 // it can't find GPUs, which is not something we're trying
144 runner_.edrFileName_ = fileManager_.getTemporaryFilePath(inputFile + "_" + mode.first + ".edr");
146 CommandLine commandLine(mode.second);
148 const bool usePmeTuning = (mode.first.find("Tune") != std::string::npos);
151 commandLine.append("-tunepme");
152 commandLine.addOption("-nstlist", 1); // a new grid every step
156 commandLine.append("-notunepme"); // for reciprocal energy reproducibility
160 commandLine.addOption("-npme", 1);
163 ASSERT_EQ(0, runner_.callMdrun(commandLine));
167 auto energyReader = openEnergyFileToReadFields(runner_.edrFileName_, {"Coul. recip.", "Total Energy", "Kinetic En."});
168 auto conservedChecker = rootChecker.checkCompound("Energy", "Conserved");
169 auto reciprocalChecker = rootChecker.checkCompound("Energy", "Reciprocal");
170 bool firstIteration = true;
171 while (energyReader->readNextFrame())
173 const EnergyFrame &frame = energyReader->frame();
174 const std::string stepName = frame.frameName();
175 const real conservedEnergy = frame.at("Total Energy");
176 const real reciprocalEnergy = frame.at("Coul. recip.");
179 // use first step values as references for tolerance
180 const real startingKineticEnergy = frame.at("Kinetic En.");
181 const auto conservedTolerance = relativeToleranceAsFloatingPoint(startingKineticEnergy, 2e-5);
182 const auto reciprocalTolerance = relativeToleranceAsFloatingPoint(reciprocalEnergy, 3e-5);
183 reciprocalChecker.setDefaultTolerance(reciprocalTolerance);
184 conservedChecker.setDefaultTolerance(conservedTolerance);
185 firstIteration = false;
187 conservedChecker.checkReal(conservedEnergy, stepName.c_str());
188 if (!usePmeTuning) // with PME tuning come differing grids and differing reciprocal energy
190 reciprocalChecker.checkReal(reciprocalEnergy, stepName.c_str());
197 TEST_F(PmeTest, ReproducesEnergies)
199 const int nsteps = 20;
200 const std::string theMdpFile = formatString("coulombtype = PME\n"
201 "nstcalcenergy = 1\n"
208 runner_.useStringAsMdpFile(theMdpFile);
210 //TODO test all proper/improper combinations in more thorough way?
211 RunModesList runModes;
212 runModes["PmeOnCpu"] = {"-pme", "cpu"};
213 runModes["PmeAuto"] = {"-pme", "auto"};
214 runModes["PmeOnGpuFftOnCpu"] = {"-pme", "gpu", "-pmefft", "cpu"};
215 runModes["PmeOnGpuFftOnGpu"] = {"-pme", "gpu", "-pmefft", "gpu"};
216 runModes["PmeOnGpuFftAuto"] = {"-pme", "gpu", "-pmefft", "auto"};
217 // same manual modes but marked for PME tuning
218 runModes["PmeOnCpuTune"] = {"-pme", "cpu"};
219 runModes["PmeOnGpuFftOnCpuTune"] = {"-pme", "gpu", "-pmefft", "cpu"};
220 runModes["PmeOnGpuFftOnGpuTune"] = {"-pme", "gpu", "-pmefft", "gpu"};
225 TEST_F(PmeTest, ScalesTheBox)
227 const int nsteps = 0;
228 const std::string theMdpFile = formatString("coulombtype = PME\n"
229 "nstcalcenergy = 1\n"
234 "ewald-geometry = 3dc\n"
235 "wall_atomtype = OMet CMet\n"
236 "wall_density = 9 9.0\n"
237 "wall-ewald-zfac = 5\n"
242 runner_.useStringAsMdpFile(theMdpFile);
244 RunModesList runModes;
245 runModes["PmeOnCpu"] = {"-pme", "cpu"};
246 runModes["PmeOnGpuFftOnCpu"] = {"-pme", "gpu", "-pmefft", "cpu"};
247 runModes["PmeOnGpuFftOnGpu"] = {"-pme", "gpu", "-pmefft", "gpu"};