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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/utility/arrayref.h"
47 #include "gromacs/mdtypes/forcerec.h"
48 #include "gromacs/nbnxm/nbnxm.h"
49 #include "gromacs/nbnxm/nbnxm_simd.h"
50 #include "nblib/box.h"
51 #include "nblib/nbnxmsetuphelpers.h"
53 #include "testutils/testasserts.h"
61 TEST(NbnxmSetupTest, findNumEnergyGroups)
63 std::vector<int64_t> v(10);
66 // this sets some bit outside the range of bits used for the group ID
67 // having all bits zero except those used for the group ID can otherwise hide bugs
68 v[5] |= gmx::sc_atomInfo_HasCharge;
69 v[5] = (v[5] & ~gmx::sc_atomInfo_EnergyGroupIdMask) | arbitraryGid;
71 int nEnergyGroups = arbitraryGid + 1;
72 EXPECT_EQ(nEnergyGroups, findNumEnergyGroups(v));
75 TEST(NbnxmSetupTest, canTranslateBenchmarkEnumAuto)
77 auto kernel = SimdKernels::SimdAuto;
78 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::NotSet);
81 TEST(NbnxmSetupTest, canTranslateBenchmarkEnumNo)
83 auto kernel = SimdKernels::SimdNo;
84 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::Cpu4x4_PlainC);
87 TEST(NbnxmSetupTest, canTranslateBenchmarkEnum2XM)
89 auto kernel = SimdKernels::Simd2XMM;
90 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::Cpu4xN_Simd_2xNN);
93 TEST(NbnxmSetupTest, canTranslateBenchmarkEnum4XM)
95 auto kernel = SimdKernels::Simd4XM;
96 EXPECT_EQ(translateBenchmarkEnum(kernel), Nbnxm::KernelType::Cpu4xN_Simd_4xN);
99 TEST(NbnxmSetupTest, CheckKernelSetupThrowsAuto)
101 EXPECT_ANY_THROW(checkKernelSetup(SimdKernels::SimdAuto));
104 TEST(NbnxmSetupTest, CheckKernelSetupThrowsCount)
106 EXPECT_ANY_THROW(checkKernelSetup(SimdKernels::Count));
109 TEST(NbnxmSetupTest, canCreateKernelSetupPlain)
111 NBKernelOptions nbKernelOptions;
112 nbKernelOptions.nbnxmSimd = SimdKernels::SimdNo;
113 Nbnxm::KernelSetup kernelSetup = createKernelSetupCPU(nbKernelOptions);
114 EXPECT_EQ(kernelSetup.kernelType, Nbnxm::KernelType::Cpu4x4_PlainC);
115 EXPECT_EQ(kernelSetup.ewaldExclusionType, Nbnxm::EwaldExclusionType::Table);
118 TEST(NbnxmSetupTest, canCreateParticleInfoAllVdv)
120 size_t numParticles = 2;
122 mask |= gmx::sc_atomInfo_HasVdw;
123 mask |= gmx::sc_atomInfo_HasCharge;
124 std::vector<int64_t> refParticles = { mask, mask };
125 std::vector<int64_t> testParticles = createParticleInfoAllVdv(numParticles);
126 EXPECT_EQ(refParticles, testParticles);
129 TEST(NbnxmSetupTest, ewaldCoeffWorks)
131 real ewald = ewaldCoeff(1e-5, 1.0);
132 gmx::test::FloatingPointTolerance tolerance = gmx::test::absoluteTolerance(1e-5);
133 EXPECT_REAL_EQ_TOL(ewald, 3.12341, tolerance);
136 TEST(NbnxmSetupTest, updateForcerecWorks)
140 EXPECT_NO_THROW(updateForcerec(&forcerec, box.legacyMatrix()));
143 // The following tests check if the user is allowed to specify configurations not permitted due
144 // to conflicting compile time setup flags
146 TEST(NbnxmSetupTest, canCheckKernelSetup)
148 NBKernelOptions nbKernelOptions;
149 nbKernelOptions.nbnxmSimd = SimdKernels::SimdNo;
150 #ifdef GMX_NBNXN_SIMD_4XN
151 nbKernelOptions.nbnxmSimd = SimdKernels::Simd4XM;
153 #ifdef GMX_NBNXN_SIMD_2XNN
154 nbKernelOptions.nbnxmSimd = SimdKernels::Simd2XMM;
156 EXPECT_NO_THROW(checkKernelSetup(nbKernelOptions.nbnxmSimd));
159 // check if the user is allowed to ask for SimdKernels::Simd2XMM when NBLIB is not compiled with it
160 #ifndef GMX_NBNXN_SIMD_2XNN
161 TEST(NbnxmSetupTest, cannotCreateKernelSetupCPU2XM)
163 NBKernelOptions nbKernelOptions;
164 nbKernelOptions.nbnxmSimd = SimdKernels::Simd2XMM;
165 nbKernelOptions.useTabulatedEwaldCorr = true;
166 EXPECT_ANY_THROW(createKernelSetupCPU(nbKernelOptions));
170 // check if the user is allowed to ask for SimdKernels::Simd4XM when NBLIB is not compiled with it
171 #ifndef GMX_NBNXN_SIMD_4XN
172 TEST(NbnxmSetupTest, cannotCreateKernelSetupCPU4XM)
174 NBKernelOptions nbKernelOptions;
175 nbKernelOptions.nbnxmSimd = SimdKernels::Simd4XM;
176 nbKernelOptions.useTabulatedEwaldCorr = false;
177 EXPECT_ANY_THROW(createKernelSetupCPU(nbKernelOptions));