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37 * Tests for nbnxm setup utilities
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
46 #include "gromacs/hardware/device_management.h"
47 #include "gromacs/mdtypes/forcerec.h"
48 #include "gromacs/mdtypes/interaction_const.h"
49 #include "gromacs/mdtypes/simulation_workload.h"
50 #include "gromacs/nbnxm/nbnxm.h"
51 #include "gromacs/nbnxm/nbnxm_simd.h"
52 #include "nblib/box.h"
53 #include "nblib/nbnxmsetuphelpers.h"
55 #include "testutils/testasserts.h"
56 #include "testutils/test_hardware_environment.h"
65 TEST(NbnxmSetupTest, findNumEnergyGroups)
67 std::vector<int64_t> v(10);
70 // this sets some bit outside the range of bits used for the group ID
71 // having all bits zero except those used for the group ID can otherwise hide bugs
72 v[5] |= gmx::sc_atomInfo_HasCharge;
73 v[5] = (v[5] & ~gmx::sc_atomInfo_EnergyGroupIdMask) | arbitraryGid;
75 int nEnergyGroups = arbitraryGid + 1;
76 EXPECT_EQ(nEnergyGroups, findNumEnergyGroups(v));
79 TEST(NbnxmSetupTest, canTranslateBenchmarkEnumAuto)
81 auto kernel = SimdKernels::SimdAuto;
82 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::NotSet);
85 TEST(NbnxmSetupTest, canTranslateBenchmarkEnumNo)
87 auto kernel = SimdKernels::SimdNo;
88 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::Cpu4x4_PlainC);
91 TEST(NbnxmSetupTest, canTranslateBenchmarkEnum2XM)
93 auto kernel = SimdKernels::Simd2XMM;
94 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::Cpu4xN_Simd_2xNN);
97 TEST(NbnxmSetupTest, canTranslateBenchmarkEnum4XM)
99 auto kernel = SimdKernels::Simd4XM;
100 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::Cpu4xN_Simd_4xN);
103 TEST(NbnxmSetupTest, CheckKernelSetupThrowsAuto)
105 EXPECT_ANY_THROW(checkKernelSetupSimd(SimdKernels::SimdAuto));
108 TEST(NbnxmSetupTest, CheckKernelSetupThrowsCount)
110 EXPECT_ANY_THROW(checkKernelSetupSimd(SimdKernels::Count));
113 TEST(NbnxmSetupTest, canCreateKernelSetupPlain)
115 NBKernelOptions nbKernelOptions;
116 nbKernelOptions.nbnxmSimd = SimdKernels::SimdNo;
117 Nbnxm::KernelSetup kernelSetup =
118 createKernelSetupCPU(nbKernelOptions.nbnxmSimd, nbKernelOptions.useTabulatedEwaldCorr);
119 EXPECT_EQ(kernelSetup.kernelType, Nbnxm::KernelType::Cpu4x4_PlainC);
120 EXPECT_EQ(kernelSetup.ewaldExclusionType, Nbnxm::EwaldExclusionType::Table);
123 TEST(NbnxmSetupTest, canCreateParticleInfoAllVdv)
125 size_t numParticles = 2;
127 mask |= gmx::sc_atomInfo_HasVdw;
128 mask |= gmx::sc_atomInfo_HasCharge;
129 std::vector<int64_t> refParticles = { mask, mask };
130 std::vector<int64_t> testParticles = createParticleInfoAllVdw(numParticles);
131 EXPECT_EQ(refParticles, testParticles);
134 TEST(NbnxmSetupTest, ewaldCoeffWorks)
136 real ewald = ewaldCoeff(1e-5, 1.0);
137 gmx::test::FloatingPointTolerance tolerance = gmx::test::absoluteTolerance(1e-5);
138 EXPECT_REAL_EQ_TOL(ewald, 3.12341, tolerance);
141 TEST(NbnxmSetupTest, updateForcerecWorks)
145 EXPECT_NO_THROW(updateForcerec(&forcerec, box.legacyMatrix()));
148 // The following tests check if the user is allowed to specify configurations not permitted due
149 // to conflicting compile time setup flags
151 TEST(NbnxmSetupTest, canCheckKernelSetup)
153 NBKernelOptions nbKernelOptions;
154 nbKernelOptions.nbnxmSimd = SimdKernels::SimdNo;
155 #ifdef GMX_NBNXN_SIMD_4XN
156 nbKernelOptions.nbnxmSimd = SimdKernels::Simd4XM;
158 #ifdef GMX_NBNXN_SIMD_2XNN
159 nbKernelOptions.nbnxmSimd = SimdKernels::Simd2XMM;
161 EXPECT_NO_THROW(checkKernelSetupSimd(nbKernelOptions.nbnxmSimd));
164 // check if the user is allowed to ask for SimdKernels::Simd2XMM when NBLIB is not compiled with it
165 #ifndef GMX_NBNXN_SIMD_2XNN
166 TEST(NbnxmSetupTest, cannotCreateKernelSetupCPU2XM)
168 NBKernelOptions nbKernelOptions;
169 nbKernelOptions.nbnxmSimd = SimdKernels::Simd2XMM;
170 nbKernelOptions.useTabulatedEwaldCorr = true;
171 EXPECT_ANY_THROW(createKernelSetupCPU(nbKernelOptions.nbnxmSimd, nbKernelOptions.useTabulatedEwaldCorr));
175 // check if the user is allowed to ask for SimdKernels::Simd4XM when NBLIB is not compiled with it
176 #ifndef GMX_NBNXN_SIMD_4XN
177 TEST(NbnxmSetupTest, cannotCreateKernelSetupCPU4XM)
179 NBKernelOptions nbKernelOptions;
180 nbKernelOptions.nbnxmSimd = SimdKernels::Simd4XM;
181 nbKernelOptions.useTabulatedEwaldCorr = false;
182 EXPECT_ANY_THROW(createKernelSetupCPU(nbKernelOptions.nbnxmSimd, nbKernelOptions.useTabulatedEwaldCorr));
186 TEST(NbnxmSetupTest, CanCreateNbnxmCPU)
188 size_t numParticles = 1;
189 NBKernelOptions nbKernelOptions;
190 nbKernelOptions.nbnxmSimd = SimdKernels::SimdNo;
191 int numEnergyGroups = 1;
192 std::vector<real> nonbondedParameters = { 1, 1 };
193 EXPECT_NO_THROW(createNbnxmCPU(numParticles, nbKernelOptions, numEnergyGroups, nonbondedParameters));
197 TEST(NbnxmSetupTest, canCreateKernelSetupGPU)
199 NBKernelOptions nbKernelOptions;
200 Nbnxm::KernelSetup kernelSetup = createKernelSetupGPU(nbKernelOptions.useTabulatedEwaldCorr);
201 EXPECT_EQ(kernelSetup.kernelType, Nbnxm::KernelType::Gpu8x8x8);
202 EXPECT_EQ(kernelSetup.ewaldExclusionType, Nbnxm::EwaldExclusionType::Analytical);
205 TEST(NbnxmSetupTest, CanCreateDeviceStreamManager)
207 const auto& testDeviceList = gmx::test::getTestHardwareEnvironment()->getTestDeviceList();
208 for (const auto& testDevice : testDeviceList)
210 const DeviceInformation& deviceInfo = testDevice->deviceInfo();
211 setActiveDevice(deviceInfo);
212 gmx::SimulationWorkload simulationWork = createSimulationWorkloadGpu();
213 EXPECT_NO_THROW(createDeviceStreamManager(deviceInfo, simulationWork));
217 TEST(NbnxmSetupTest, CanCreateNbnxmGPU)
219 const auto& testDeviceList = gmx::test::getTestHardwareEnvironment()->getTestDeviceList();
220 for (const auto& testDevice : testDeviceList)
222 const DeviceInformation& deviceInfo = testDevice->deviceInfo();
223 setActiveDevice(deviceInfo);
224 size_t numParticles = 1;
225 NBKernelOptions nbKernelOptions;
226 std::vector<real> nonbondedParameters = { 1, 1 };
227 gmx::SimulationWorkload simulationWork = createSimulationWorkloadGpu();
228 interaction_const_t interactionConst = createInteractionConst(nbKernelOptions);
229 // set DeviceInformation and create the DeviceStreamManager
230 auto deviceStreamManager = createDeviceStreamManager(deviceInfo, simulationWork);
231 EXPECT_NO_THROW(createNbnxmGPU(
232 numParticles, nbKernelOptions, nonbondedParameters, interactionConst, *deviceStreamManager));