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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.
42 * \author Aleksei Iupinov <a.yupinov@gmail.com>
43 * \ingroup module_mdrun_integration_tests
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"
58 #include "testutils/refdata.h"
60 #include "energyreader.h"
61 #include "moduletest.h"
70 //! A basic PME runner
71 class PmeTest : public MdrunTestFixture
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;
80 bool PmeTest::s_hasCompatibleCudaGpus = false;
82 void PmeTest::SetUpTestCase()
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)
94 s_hasCompatibleCudaGpus = true;
96 free_gpu_info(&gpuInfo);
99 TEST_F(PmeTest, ReproducesEnergies)
101 const int nsteps = 20;
102 std::string theMdpFile = formatString("coulombtype = PME\n"
103 "nstcalcenergy = 1\n"
109 runner_.useStringAsMdpFile(theMdpFile);
111 const std::string inputFile = "spc-and-methanol";
112 runner_.useTopGroAndNdxFromDatabase(inputFile.c_str());
114 EXPECT_EQ(0, runner_.callGrompp());
116 //TODO test all proper/improper combinations in more thorough way?
117 std::map < std::string, std::vector < const char *>> runModes;
118 runModes["PmeOnCpu"] = {};
119 // TODO uncomment these and replace the above as functionality
121 //runModes["PmeOnCpu"] = {"-pme", "cpu"};
122 //runModes["PmeAuto"] = {"-pme", "auto"};
123 //runModes["PmeOnGpuFftOnCpu"] = {"-pme", "gpu", "-pmefft", "cpu"};
124 //runModes["PmeOnGpuFftOnGpu"] = {"-pme", "gpu", "-pmefft", "gpu"};
125 //runModes["PmeOnGpuFftAuto"] = {"-pme", "gpu", "-pmefft", "auto"};
126 TestReferenceData refData;
127 TestReferenceChecker rootChecker(refData.rootChecker());
129 for (const auto &mode : runModes)
131 auto modeTargetsGpus = (mode.first.find("Gpu") != std::string::npos);
132 if (modeTargetsGpus && !s_hasCompatibleCudaGpus)
134 // This run mode will cause a fatal error from mdrun when
135 // it can't find GPUs, which is not something we're trying
140 runner_.edrFileName_ = fileManager_.getTemporaryFilePath(inputFile + "_" + mode.first + ".edr");
142 CommandLine commandLine(mode.second);
143 commandLine.append("-notunepme"); // for reciprocal energy reproducibility
144 ASSERT_EQ(0, runner_.callMdrun(commandLine));
146 auto energyReader = openEnergyFileToReadFields(runner_.edrFileName_, {"Coul. recip.", "Total Energy", "Kinetic En."});
147 auto conservedChecker = rootChecker.checkCompound("Energy", "Conserved");
148 auto reciprocalChecker = rootChecker.checkCompound("Energy", "Reciprocal");
149 for (int i = 0; i <= nsteps; i++)
151 EnergyFrame frame = energyReader->frame();
152 std::string stepNum = gmx::formatString("%d", i);
153 const real conservedEnergy = frame.at("Total Energy");
154 const real reciprocalEnergy = frame.at("Coul. recip.");
157 // use first step values as references for tolerance
158 const real startingKineticEnergy = frame.at("Kinetic En.");
159 const auto conservedTolerance = relativeToleranceAsFloatingPoint(startingKineticEnergy, 2e-5);
160 const auto reciprocalTolerance = relativeToleranceAsFloatingPoint(reciprocalEnergy, 2e-5);
161 reciprocalChecker.setDefaultTolerance(reciprocalTolerance);
162 conservedChecker.setDefaultTolerance(conservedTolerance);
164 conservedChecker.checkReal(conservedEnergy, stepNum.c_str());
165 reciprocalChecker.checkReal(reciprocalEnergy, stepNum.c_str());