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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/hardware/detecthardware.h"
59 #include "gromacs/hardware/device_management.h"
60 #include "gromacs/hardware/hw_info.h"
61 #include "gromacs/trajectory/energyframe.h"
62 #include "gromacs/utility/basenetwork.h"
63 #include "gromacs/utility/cstringutil.h"
64 #include "gromacs/utility/gmxmpi.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 //! Convenience typedef
88 using RunModesList = std::map<std::string, std::vector<const char*>>;
89 //! Runs the test with the given inputs
90 void runTest(const RunModesList& runModes);
93 void PmeTest::runTest(const RunModesList& runModes)
95 const std::string inputFile = "spc-and-methanol";
96 runner_.useTopGroAndNdxFromDatabase(inputFile);
98 // With single rank we can and will always test PP+PME as part of mdrun-test.
99 // With multiple ranks we can additionally test a single PME-only rank within mdrun-mpi-test.
100 const bool parallelRun = (getNumberOfTestMpiRanks() > 1);
101 const bool useSeparatePme = parallelRun;
103 EXPECT_EQ(0, runner_.callGrompp());
105 TestReferenceData refData;
106 TestReferenceChecker rootChecker(refData.rootChecker());
107 const bool thisRankChecks = (gmx_node_rank() == 0);
110 EXPECT_NONFATAL_FAILURE(rootChecker.checkUnusedEntries(), ""); // skip checks on other ranks
114 gmx_detect_hardware(PhysicalNodeCommunicator(MPI_COMM_WORLD, gmx_physicalnode_id_hash()));
116 for (const auto& mode : runModes)
118 SCOPED_TRACE("mdrun " + joinStrings(mode.second, " "));
119 auto modeTargetsGpus = (mode.first.find("Gpu") != std::string::npos);
120 if (modeTargetsGpus && getCompatibleDevices(hardwareInfo_->deviceInfoList).empty())
122 // This run mode will cause a fatal error from mdrun when
123 // it can't find GPUs, which is not something we're trying
127 auto modeTargetsPmeOnGpus = (mode.first.find("PmeOnGpu") != std::string::npos);
128 if (modeTargetsPmeOnGpus
129 && !(pme_gpu_supports_build(nullptr) && pme_gpu_supports_hardware(*hardwareInfo_, nullptr)))
131 // This run mode will cause a fatal error from mdrun when
132 // it finds an unsuitable device, which is not something
133 // we're trying to test here.
137 runner_.edrFileName_ =
138 fileManager_.getTemporaryFilePath(inputFile + "_" + mode.first + ".edr");
140 CommandLine commandLine(mode.second);
142 const bool usePmeTuning = (mode.first.find("Tune") != std::string::npos);
145 commandLine.append("-tunepme");
146 commandLine.addOption("-nstlist", 1); // a new grid every step
150 commandLine.append("-notunepme"); // for reciprocal energy reproducibility
154 commandLine.addOption("-npme", 1);
157 ASSERT_EQ(0, runner_.callMdrun(commandLine));
161 auto energyReader = openEnergyFileToReadTerms(
162 runner_.edrFileName_, { "Coul. recip.", "Total Energy", "Kinetic En." });
163 auto conservedChecker = rootChecker.checkCompound("Energy", "Conserved");
164 auto reciprocalChecker = rootChecker.checkCompound("Energy", "Reciprocal");
165 bool firstIteration = true;
166 while (energyReader->readNextFrame())
168 const EnergyFrame& frame = energyReader->frame();
169 const std::string stepName = frame.frameName();
170 const real conservedEnergy = frame.at("Total Energy");
171 const real reciprocalEnergy = frame.at("Coul. recip.");
174 // use first step values as references for tolerance
175 const real startingKineticEnergy = frame.at("Kinetic En.");
176 const auto conservedTolerance =
177 relativeToleranceAsFloatingPoint(startingKineticEnergy, 2e-5);
178 const auto reciprocalTolerance =
179 relativeToleranceAsFloatingPoint(reciprocalEnergy, 3e-5);
180 reciprocalChecker.setDefaultTolerance(reciprocalTolerance);
181 conservedChecker.setDefaultTolerance(conservedTolerance);
182 firstIteration = false;
184 conservedChecker.checkReal(conservedEnergy, stepName.c_str());
185 if (!usePmeTuning) // with PME tuning come differing grids and differing reciprocal energy
187 reciprocalChecker.checkReal(reciprocalEnergy, stepName.c_str());
194 TEST_F(PmeTest, ReproducesEnergies)
196 const int nsteps = 20;
197 const std::string theMdpFile = formatString(
198 "coulombtype = PME\n"
199 "nstcalcenergy = 1\n"
205 runner_.useStringAsMdpFile(theMdpFile);
207 // TODO test all proper/improper combinations in more thorough way?
208 RunModesList runModes;
209 runModes["PmeOnCpu"] = { "-pme", "cpu" };
210 runModes["PmeAuto"] = { "-pme", "auto" };
211 runModes["PmeOnGpuFftOnCpu"] = { "-pme", "gpu", "-pmefft", "cpu" };
212 runModes["PmeOnGpuFftOnGpu"] = { "-pme", "gpu", "-pmefft", "gpu" };
213 runModes["PmeOnGpuFftAuto"] = { "-pme", "gpu", "-pmefft", "auto" };
214 // same manual modes but marked for PME tuning
215 runModes["PmeOnCpuTune"] = { "-pme", "cpu" };
216 runModes["PmeOnGpuFftOnCpuTune"] = { "-pme", "gpu", "-pmefft", "cpu" };
217 runModes["PmeOnGpuFftOnGpuTune"] = { "-pme", "gpu", "-pmefft", "gpu" };
222 TEST_F(PmeTest, ScalesTheBox)
224 const int nsteps = 0;
225 const std::string theMdpFile = formatString(
226 "coulombtype = PME\n"
227 "nstcalcenergy = 1\n"
234 runner_.useStringAsMdpFile(theMdpFile);
236 RunModesList runModes;
237 runModes["PmeOnCpu"] = { "-pme", "cpu" };
238 runModes["PmeOnGpuFftOnCpu"] = { "-pme", "gpu", "-pmefft", "cpu" };
239 runModes["PmeOnGpuFftOnGpu"] = { "-pme", "gpu", "-pmefft", "gpu" };
244 TEST_F(PmeTest, ScalesTheBoxWithWalls)
246 const int nsteps = 0;
247 const std::string theMdpFile = formatString(
248 "coulombtype = PME\n"
249 "nstcalcenergy = 1\n"
254 "ewald-geometry = 3dc\n"
255 "wall_atomtype = CMet H\n"
256 "wall_density = 9 9.0\n"
257 "wall-ewald-zfac = 5\n"
261 runner_.useStringAsMdpFile(theMdpFile);
263 RunModesList runModes;
264 runModes["PmeOnCpu"] = { "-pme", "cpu" };
265 runModes["PmeOnGpuFftOnCpu"] = { "-pme", "gpu", "-pmefft", "cpu" };
266 runModes["PmeOnGpuFftOnGpu"] = { "-pme", "gpu", "-pmefft", "gpu" };