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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/mdtypes/forcerec.h"
47 #include "gromacs/mdtypes/interaction_const.h"
48 #include "gromacs/mdtypes/simulation_workload.h"
49 #include "gromacs/nbnxm/nbnxm.h"
50 #include "gromacs/nbnxm/nbnxm_simd.h"
51 #include "nblib/box.h"
52 #include "nblib/nbnxmsetuphelpers.h"
54 #include "testutils/testasserts.h"
63 TEST(NbnxmSetupTest, findNumEnergyGroups)
65 std::vector<int64_t> v(10);
68 // this sets some bit outside the range of bits used for the group ID
69 // having all bits zero except those used for the group ID can otherwise hide bugs
70 v[5] |= gmx::sc_atomInfo_HasCharge;
71 v[5] = (v[5] & ~gmx::sc_atomInfo_EnergyGroupIdMask) | arbitraryGid;
73 int nEnergyGroups = arbitraryGid + 1;
74 EXPECT_EQ(nEnergyGroups, findNumEnergyGroups(v));
77 TEST(NbnxmSetupTest, canTranslateBenchmarkEnumAuto)
79 auto kernel = SimdKernels::SimdAuto;
80 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::NotSet);
83 TEST(NbnxmSetupTest, canTranslateBenchmarkEnumNo)
85 auto kernel = SimdKernels::SimdNo;
86 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::Cpu4x4_PlainC);
89 TEST(NbnxmSetupTest, canTranslateBenchmarkEnum2XM)
91 auto kernel = SimdKernels::Simd2XMM;
92 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::Cpu4xN_Simd_2xNN);
95 TEST(NbnxmSetupTest, canTranslateBenchmarkEnum4XM)
97 auto kernel = SimdKernels::Simd4XM;
98 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::Cpu4xN_Simd_4xN);
101 TEST(NbnxmSetupTest, CheckKernelSetupThrowsAuto)
103 EXPECT_ANY_THROW(checkKernelSetupSimd(SimdKernels::SimdAuto));
106 TEST(NbnxmSetupTest, CheckKernelSetupThrowsCount)
108 EXPECT_ANY_THROW(checkKernelSetupSimd(SimdKernels::Count));
111 TEST(NbnxmSetupTest, canCreateKernelSetupPlain)
113 NBKernelOptions nbKernelOptions;
114 nbKernelOptions.nbnxmSimd = SimdKernels::SimdNo;
115 Nbnxm::KernelSetup kernelSetup =
116 createKernelSetupCPU(nbKernelOptions.nbnxmSimd, nbKernelOptions.useTabulatedEwaldCorr);
117 EXPECT_EQ(kernelSetup.kernelType, Nbnxm::KernelType::Cpu4x4_PlainC);
118 EXPECT_EQ(kernelSetup.ewaldExclusionType, Nbnxm::EwaldExclusionType::Table);
121 TEST(NbnxmSetupTest, canCreateParticleInfoAllVdv)
123 size_t numParticles = 2;
125 mask |= gmx::sc_atomInfo_HasVdw;
126 mask |= gmx::sc_atomInfo_HasCharge;
127 std::vector<int64_t> refParticles = { mask, mask };
128 std::vector<int64_t> testParticles = createParticleInfoAllVdw(numParticles);
129 EXPECT_EQ(refParticles, testParticles);
132 TEST(NbnxmSetupTest, ewaldCoeffWorks)
134 real ewald = ewaldCoeff(1e-5, 1.0);
135 gmx::test::FloatingPointTolerance tolerance = gmx::test::absoluteTolerance(1e-5);
136 EXPECT_REAL_EQ_TOL(ewald, 3.12341, tolerance);
139 TEST(NbnxmSetupTest, updateForcerecWorks)
143 EXPECT_NO_THROW(updateForcerec(&forcerec, box.legacyMatrix()));
146 // The following tests check if the user is allowed to specify configurations not permitted due
147 // to conflicting compile time setup flags
149 TEST(NbnxmSetupTest, canCheckKernelSetup)
151 NBKernelOptions nbKernelOptions;
152 nbKernelOptions.nbnxmSimd = SimdKernels::SimdNo;
153 #ifdef GMX_NBNXN_SIMD_4XN
154 nbKernelOptions.nbnxmSimd = SimdKernels::Simd4XM;
156 #ifdef GMX_NBNXN_SIMD_2XNN
157 nbKernelOptions.nbnxmSimd = SimdKernels::Simd2XMM;
159 EXPECT_NO_THROW(checkKernelSetupSimd(nbKernelOptions.nbnxmSimd));
162 // check if the user is allowed to ask for SimdKernels::Simd2XMM when NBLIB is not compiled with it
163 #ifndef GMX_NBNXN_SIMD_2XNN
164 TEST(NbnxmSetupTest, cannotCreateKernelSetupCPU2XM)
166 NBKernelOptions nbKernelOptions;
167 nbKernelOptions.nbnxmSimd = SimdKernels::Simd2XMM;
168 nbKernelOptions.useTabulatedEwaldCorr = true;
169 EXPECT_ANY_THROW(createKernelSetupCPU(nbKernelOptions.nbnxmSimd, nbKernelOptions.useTabulatedEwaldCorr));
173 // check if the user is allowed to ask for SimdKernels::Simd4XM when NBLIB is not compiled with it
174 #ifndef GMX_NBNXN_SIMD_4XN
175 TEST(NbnxmSetupTest, cannotCreateKernelSetupCPU4XM)
177 NBKernelOptions nbKernelOptions;
178 nbKernelOptions.nbnxmSimd = SimdKernels::Simd4XM;
179 nbKernelOptions.useTabulatedEwaldCorr = false;
180 EXPECT_ANY_THROW(createKernelSetupCPU(nbKernelOptions.nbnxmSimd, nbKernelOptions.useTabulatedEwaldCorr));
184 TEST(NbnxmSetupTest, CanCreateNbnxmCPU)
186 size_t numParticles = 1;
187 NBKernelOptions nbKernelOptions;
188 nbKernelOptions.nbnxmSimd = SimdKernels::SimdNo;
189 int numEnergyGroups = 1;
190 std::vector<real> nonbondedParameters = { 1, 1 };
191 EXPECT_NO_THROW(createNbnxmCPU(numParticles, nbKernelOptions, numEnergyGroups, nonbondedParameters));