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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
55 #include <gtest/gtest-spi.h>
57 #include "gromacs/ewald/pme.h"
58 #include "gromacs/gpu_utils/gpu_utils.h"
59 #include "gromacs/hardware/detecthardware.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/loggerbuilder.h"
65 #include "gromacs/utility/physicalnodecommunicator.h"
66 #include "gromacs/utility/stringutil.h"
68 #include "testutils/mpitest.h"
69 #include "testutils/refdata.h"
71 #include "energyreader.h"
72 #include "moduletest.h"
81 /*! \brief A basic PME runner
83 * \todo Consider also using GpuTest class. */
84 class PmeTest : public MdrunTestFixture
87 //! Before any test is run, work out whether any compatible GPUs exist.
88 static void SetUpTestCase();
89 //! Store whether any compatible GPUs exist.
90 static bool s_hasCompatibleGpus;
91 //! Convenience typedef
92 using RunModesList = std::map < std::string, std::vector < const char *>>;
93 //! Runs the test with the given inputs
94 void runTest(const RunModesList &runModes);
97 bool PmeTest::s_hasCompatibleGpus = false;
99 void PmeTest::SetUpTestCase()
101 gmx_gpu_info_t gpuInfo {};
102 // It would be nicer to do this detection once and have mdrun
103 // re-use it, but this is OK. Note that this also caters for when
104 // there is no GPU support in the build.
106 // TODO report any error messages gracefully.
107 if (canDetectGpus(nullptr))
110 s_hasCompatibleGpus = (gpuInfo.n_dev_compatible > 0);
112 free_gpu_info(&gpuInfo);
115 void PmeTest::runTest(const RunModesList &runModes)
117 const std::string inputFile = "spc-and-methanol";
118 runner_.useTopGroAndNdxFromDatabase(inputFile);
120 // With single rank we can and will always test PP+PME as part of mdrun-test.
121 // With multiple ranks we can additionally test a single PME-only rank within mdrun-mpi-test.
122 const bool parallelRun = (getNumberOfTestMpiRanks() > 1);
123 const bool useSeparatePme = parallelRun;
125 EXPECT_EQ(0, runner_.callGrompp());
127 TestReferenceData refData;
128 TestReferenceChecker rootChecker(refData.rootChecker());
129 const bool thisRankChecks = (gmx_node_rank() == 0);
132 EXPECT_NONFATAL_FAILURE(rootChecker.checkUnusedEntries(), ""); // skip checks on other ranks
135 auto hardwareInfo_ = gmx_detect_hardware(MDLogger {},
136 PhysicalNodeCommunicator(MPI_COMM_WORLD,
137 gmx_physicalnode_id_hash()));
139 for (const auto &mode : runModes)
141 auto modeTargetsGpus = (mode.first.find("Gpu") != std::string::npos);
142 if (modeTargetsGpus && !s_hasCompatibleGpus)
144 // This run mode will cause a fatal error from mdrun when
145 // it can't find GPUs, which is not something we're trying
149 auto modeTargetsPmeOnGpus = (mode.first.find("PmeOnGpu") != std::string::npos);
150 if (modeTargetsPmeOnGpus && !pme_gpu_supports_build(*hardwareInfo_, nullptr))
152 // This run mode will cause a fatal error from mdrun when
153 // it finds an unsuitable device, which is not something
154 // we're trying to test here.
158 runner_.edrFileName_ = fileManager_.getTemporaryFilePath(inputFile + "_" + mode.first + ".edr");
160 CommandLine commandLine(mode.second);
162 const bool usePmeTuning = (mode.first.find("Tune") != std::string::npos);
165 commandLine.append("-tunepme");
166 commandLine.addOption("-nstlist", 1); // a new grid every step
170 commandLine.append("-notunepme"); // for reciprocal energy reproducibility
174 commandLine.addOption("-npme", 1);
177 ASSERT_EQ(0, runner_.callMdrun(commandLine));
181 auto energyReader = openEnergyFileToReadFields(runner_.edrFileName_, {"Coul. recip.", "Total Energy", "Kinetic En."});
182 auto conservedChecker = rootChecker.checkCompound("Energy", "Conserved");
183 auto reciprocalChecker = rootChecker.checkCompound("Energy", "Reciprocal");
184 bool firstIteration = true;
185 while (energyReader->readNextFrame())
187 const EnergyFrame &frame = energyReader->frame();
188 const std::string stepName = frame.frameName();
189 const real conservedEnergy = frame.at("Total Energy");
190 const real reciprocalEnergy = frame.at("Coul. recip.");
193 // use first step values as references for tolerance
194 const real startingKineticEnergy = frame.at("Kinetic En.");
195 const auto conservedTolerance = relativeToleranceAsFloatingPoint(startingKineticEnergy, 2e-5);
196 const auto reciprocalTolerance = relativeToleranceAsFloatingPoint(reciprocalEnergy, 3e-5);
197 reciprocalChecker.setDefaultTolerance(reciprocalTolerance);
198 conservedChecker.setDefaultTolerance(conservedTolerance);
199 firstIteration = false;
201 conservedChecker.checkReal(conservedEnergy, stepName.c_str());
202 if (!usePmeTuning) // with PME tuning come differing grids and differing reciprocal energy
204 reciprocalChecker.checkReal(reciprocalEnergy, stepName.c_str());
211 TEST_F(PmeTest, ReproducesEnergies)
213 const int nsteps = 20;
214 const std::string theMdpFile = formatString("coulombtype = PME\n"
215 "nstcalcenergy = 1\n"
222 runner_.useStringAsMdpFile(theMdpFile);
224 //TODO test all proper/improper combinations in more thorough way?
225 RunModesList runModes;
226 runModes["PmeOnCpu"] = {"-pme", "cpu"};
227 runModes["PmeAuto"] = {"-pme", "auto"};
228 runModes["PmeOnGpuFftOnCpu"] = {"-pme", "gpu", "-pmefft", "cpu"};
229 runModes["PmeOnGpuFftOnGpu"] = {"-pme", "gpu", "-pmefft", "gpu"};
230 runModes["PmeOnGpuFftAuto"] = {"-pme", "gpu", "-pmefft", "auto"};
231 // same manual modes but marked for PME tuning
232 runModes["PmeOnCpuTune"] = {"-pme", "cpu"};
233 runModes["PmeOnGpuFftOnCpuTune"] = {"-pme", "gpu", "-pmefft", "cpu"};
234 runModes["PmeOnGpuFftOnGpuTune"] = {"-pme", "gpu", "-pmefft", "gpu"};
239 TEST_F(PmeTest, ScalesTheBox)
241 const int nsteps = 0;
242 const std::string theMdpFile = formatString("coulombtype = PME\n"
243 "nstcalcenergy = 1\n"
248 "ewald-geometry = 3dc\n"
249 "wall_atomtype = OMet CMet\n"
250 "wall_density = 9 9.0\n"
251 "wall-ewald-zfac = 5\n"
256 runner_.useStringAsMdpFile(theMdpFile);
258 RunModesList runModes;
259 runModes["PmeOnCpu"] = {"-pme", "cpu"};
260 runModes["PmeOnGpuFftOnCpu"] = {"-pme", "gpu", "-pmefft", "cpu"};
261 runModes["PmeOnGpuFftOnGpu"] = {"-pme", "gpu", "-pmefft", "gpu"};