src/gromacs/ewald/tests/pmegathertest.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements PME force gathering tests.
  38  *
  39  * \author Aleksei Iupinov <a.yupinov@gmail.com>
  40  * \ingroup module_ewald
  41  */
  42
  43 #include "gmxpre.h"
  44
  45 #include <string>
  46
  47 #include <gmock/gmock.h>
  48
  49 #include "gromacs/mdtypes/inputrec.h"
  50 #include "gromacs/utility/stringutil.h"
  51
  52 #include "testutils/refdata.h"
  53 #include "testutils/testasserts.h"
  54
  55 #include "pmetestcommon.h"
  56
  57 namespace gmx
  58 {
  59 namespace test
  60 {
  61 namespace
  62 {
  63
  64 /* Valid input instances */
  65
  66 //! A couple of valid inputs for boxes.
  67 std::vector<Matrix3x3> const c_sampleBoxes{
  68     // normal box
  69     Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
  70     // triclinic box
  71     Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
  72 };
  73
  74 //! A couple of valid inputs for grid sizes
  75 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 13, 15, 11 } };
  76 //! Random charges
  77 std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
  78                                              4.13F, 3.31F, 2.8F,  5.83F, 5.09F, 6.1F,
  79                                              2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
  80
  81 //! All the input atom gridline indices
  82 std::vector<IVec> const c_sampleGridLineIndicesFull{
  83     IVec{ 4, 2, 6 }, IVec{ 1, 4, 10 }, IVec{ 0, 6, 6 }, IVec{ 0, 1, 4 }, IVec{ 6, 3, 0 },
  84     IVec{ 7, 2, 2 }, IVec{ 8, 3, 1 },  IVec{ 4, 0, 3 }, IVec{ 0, 0, 0 }, IVec{ 8, 5, 8 },
  85     IVec{ 4, 4, 2 }, IVec{ 7, 1, 7 },  IVec{ 8, 5, 5 }, IVec{ 2, 6, 5 }, IVec{ 1, 6, 2 },
  86     IVec{ 7, 1, 8 }, IVec{ 3, 5, 1 },
  87 };
  88
  89 // Spline values/derivatives below are also generated randomly, so they are bogus,
  90 // but that should not affect the reproducibility, which we're after
  91
  92 //! A lot of bogus input spline values - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
  93 std::vector<real> const c_sampleSplineValuesFull{
  94     0.12F, 0.81F, 0.29F, 0.22F, 0.13F, 0.19F, 0.12F, 0.8F,  0.44F, 0.38F, 0.32F, 0.36F, 0.27F,
  95     0.11F, 0.17F, 0.94F, 0.07F, 0.9F,  0.98F, 0.96F, 0.07F, 0.94F, 0.77F, 0.24F, 0.84F, 0.16F,
  96     0.77F, 0.57F, 0.52F, 0.27F, 0.39F, 0.45F, 0.6F,  0.59F, 0.44F, 0.91F, 0.97F, 0.43F, 0.24F,
  97     0.52F, 0.73F, 0.55F, 0.99F, 0.39F, 0.97F, 0.35F, 0.1F,  0.68F, 0.19F, 0.1F,  0.77F, 0.2F,
  98     0.43F, 0.69F, 0.76F, 0.32F, 0.31F, 0.94F, 0.53F, 0.6F,  0.93F, 0.57F, 0.94F, 0.88F, 0.75F,
  99     0.77F, 0.91F, 0.72F, 0.07F, 0.78F, 0.09F, 0.02F, 0.48F, 0.97F, 0.89F, 0.39F, 0.48F, 0.19F,
 100     0.02F, 0.92F, 0.8F,  0.41F, 0.53F, 0.32F, 0.38F, 0.58F, 0.36F, 0.46F, 0.92F, 0.91F, 0.01F,
 101     0.86F, 0.54F, 0.86F, 0.94F, 0.37F, 0.35F, 0.81F, 0.89F, 0.48F, 0.34F, 0.18F, 0.11F, 0.02F,
 102     0.87F, 0.95F, 0.66F, 0.67F, 0.38F, 0.45F, 0.04F, 0.94F, 0.54F, 0.76F, 0.58F, 0.83F, 0.31F,
 103     0.73F, 0.71F, 0.06F, 0.35F, 0.32F, 0.35F, 0.61F, 0.27F, 0.98F, 0.83F, 0.11F, 0.3F,  0.42F,
 104     0.95F, 0.69F, 0.58F, 0.29F, 0.1F,  0.68F, 0.94F, 0.62F, 0.51F, 0.47F, 0.04F, 0.47F, 0.34F,
 105     0.71F, 0.52F, 0.19F, 0.69F, 0.5F,  0.59F, 0.05F, 0.74F, 0.11F, 0.4F,  0.81F, 0.24F, 0.53F,
 106     0.71F, 0.07F, 0.17F, 0.41F, 0.23F, 0.78F, 0.27F, 0.1F,  0.71F, 0.36F, 0.67F, 0.6F,  0.94F,
 107     0.69F, 0.19F, 0.58F, 0.68F, 0.5F,  0.62F, 0.38F, 0.29F, 0.44F, 0.04F, 0.89F, 0.0F,  0.76F,
 108     0.22F, 0.16F, 0.08F, 0.62F, 0.51F, 0.62F, 0.83F, 0.72F, 0.96F, 0.99F, 0.4F,  0.79F, 0.83F,
 109     0.21F, 0.43F, 0.32F, 0.44F, 0.72F, 0.21F, 0.4F,  0.93F, 0.07F, 0.11F, 0.41F, 0.24F, 0.04F,
 110     0.36F, 0.15F, 0.92F, 0.08F, 0.99F, 0.35F, 0.42F, 0.7F,  0.17F, 0.39F, 0.69F, 0.0F,  0.86F,
 111     0.89F, 0.59F, 0.81F, 0.77F, 0.15F, 0.89F, 0.17F, 0.76F, 0.67F, 0.58F, 0.78F, 0.26F, 0.19F,
 112     0.69F, 0.18F, 0.46F, 0.6F,  0.69F, 0.23F, 0.34F, 0.3F,  0.64F, 0.34F, 0.6F,  0.99F, 0.69F,
 113     0.57F, 0.75F, 0.07F, 0.36F, 0.75F, 0.81F, 0.8F,  0.42F, 0.09F, 0.94F, 0.66F, 0.35F, 0.67F,
 114     0.34F, 0.66F, 0.02F, 0.47F, 0.78F, 0.21F, 0.02F, 0.18F, 0.42F, 0.2F,  0.46F, 0.34F, 0.4F,
 115     0.46F, 0.96F, 0.86F, 0.25F, 0.25F, 0.22F, 0.37F, 0.59F, 0.19F, 0.45F, 0.61F, 0.04F, 0.71F,
 116     0.77F, 0.51F, 0.77F, 0.15F, 0.78F, 0.36F, 0.62F, 0.24F, 0.86F, 0.2F,  0.77F, 0.08F, 0.09F,
 117     0.3F,  0.0F,  0.6F,  0.99F, 0.69F,
 118 };
 119
 120 //! A lot of bogus input spline derivatives - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
 121 std::vector<real> const c_sampleSplineDerivativesFull{
 122     0.82F, 0.88F, 0.83F, 0.11F, 0.93F, 0.32F, 0.71F, 0.37F, 0.69F, 0.88F, 0.11F, 0.38F, 0.25F,
 123     0.5F,  0.36F, 0.81F, 0.78F, 0.31F, 0.66F, 0.32F, 0.27F, 0.35F, 0.53F, 0.83F, 0.08F, 0.08F,
 124     0.94F, 0.71F, 0.65F, 0.24F, 0.13F, 0.01F, 0.33F, 0.65F, 0.24F, 0.53F, 0.45F, 0.84F, 0.33F,
 125     0.97F, 0.31F, 0.7F,  0.03F, 0.31F, 0.41F, 0.76F, 0.12F, 0.3F,  0.57F, 0.65F, 0.87F, 0.99F,
 126     0.42F, 0.97F, 0.32F, 0.39F, 0.73F, 0.23F, 0.03F, 0.67F, 0.97F, 0.57F, 0.42F, 0.38F, 0.54F,
 127     0.17F, 0.53F, 0.54F, 0.18F, 0.8F,  0.76F, 0.13F, 0.29F, 0.83F, 0.77F, 0.56F, 0.4F,  0.87F,
 128     0.36F, 0.18F, 0.59F, 0.04F, 0.05F, 0.61F, 0.26F, 0.91F, 0.62F, 0.16F, 0.89F, 0.23F, 0.26F,
 129     0.59F, 0.33F, 0.2F,  0.49F, 0.41F, 0.25F, 0.4F,  0.16F, 0.83F, 0.44F, 0.82F, 0.21F, 0.95F,
 130     0.14F, 0.8F,  0.37F, 0.31F, 0.41F, 0.53F, 0.15F, 0.85F, 0.78F, 0.17F, 0.92F, 0.03F, 0.13F,
 131     0.2F,  0.03F, 0.33F, 0.87F, 0.38F, 0,     0.08F, 0.79F, 0.36F, 0.53F, 0.05F, 0.07F, 0.94F,
 132     0.23F, 0.85F, 0.13F, 0.27F, 0.23F, 0.22F, 0.26F, 0.38F, 0.15F, 0.48F, 0.18F, 0.33F, 0.23F,
 133     0.62F, 0.1F,  0.36F, 0.99F, 0.07F, 0.02F, 0.04F, 0.09F, 0.29F, 0.52F, 0.29F, 0.83F, 0.97F,
 134     0.61F, 0.81F, 0.49F, 0.56F, 0.08F, 0.09F, 0.03F, 0.65F, 0.46F, 0.1F,  0.06F, 0.06F, 0.39F,
 135     0.29F, 0.04F, 0.03F, 0.1F,  0.83F, 0.94F, 0.59F, 0.97F, 0.82F, 0.2F,  0.66F, 0.23F, 0.11F,
 136     0.03F, 0.16F, 0.27F, 0.53F, 0.94F, 0.46F, 0.43F, 0.29F, 0.97F, 0.64F, 0.46F, 0.37F, 0.43F,
 137     0.48F, 0.37F, 0.93F, 0.5F,  0.2F,  0.92F, 0.09F, 0.74F, 0.55F, 0.44F, 0.05F, 0.13F, 0.17F,
 138     0.79F, 0.44F, 0.11F, 0.6F,  0.64F, 0.05F, 0.96F, 0.3F,  0.45F, 0.47F, 0.42F, 0.74F, 0.91F,
 139     0.06F, 0.89F, 0.24F, 0.26F, 0.68F, 0.4F,  0.88F, 0.5F,  0.65F, 0.48F, 0.15F, 0.0F,  0.41F,
 140     0.67F, 0.4F,  0.31F, 0.73F, 0.77F, 0.36F, 0.26F, 0.74F, 0.46F, 0.56F, 0.78F, 0.92F, 0.32F,
 141     0.9F,  0.06F, 0.55F, 0.6F,  0.13F, 0.38F, 0.93F, 0.5F,  0.92F, 0.96F, 0.82F, 0.0F,  0.04F,
 142     0.9F,  0.55F, 0.97F, 1.0F,  0.23F, 0.46F, 0.52F, 0.49F, 0.0F,  0.32F, 0.16F, 0.4F,  0.62F,
 143     0.36F, 0.03F, 0.63F, 0.16F, 0.58F, 0.97F, 0.03F, 0.44F, 0.07F, 0.22F, 0.75F, 0.32F, 0.61F,
 144     0.94F, 0.33F, 0.7F,  0.57F, 0.5F,  0.84F, 0.7F,  0.47F, 0.18F, 0.09F, 0.25F, 0.77F, 0.94F,
 145     0.85F, 0.09F, 0.83F, 0.02F, 0.91F,
 146 };
 147
 148 //! 2 c_sample grids - only non-zero values have to be listed
 149 std::vector<SparseRealGridValuesInput> const c_sampleGrids{ SparseRealGridValuesInput{
 150                                                                     { IVec{ 0, 0, 0 }, 3.5F },
 151                                                                     { IVec{ 7, 0, 0 }, -2.5F },
 152                                                                     { IVec{ 3, 5, 7 }, -0.006F },
 153                                                                     { IVec{ 1, 6, 7 }, -2.76F },
 154                                                                     { IVec{ 3, 1, 2 }, 0.6F },
 155                                                                     { IVec{ 6, 2, 4 }, 7.1F },
 156                                                                     { IVec{ 4, 5, 6 }, 4.1F },
 157                                                                     { IVec{ 4, 4, 6 }, -3.7F },
 158                                                             },
 159                                                             SparseRealGridValuesInput{
 160                                                                     { IVec{ 0, 4, 0 }, 6.F },
 161                                                                     { IVec{ 4, 2, 7 }, 13.76F },
 162                                                                     { IVec{ 0, 6, 7 }, 3.6F },
 163                                                                     { IVec{ 3, 2, 8 }, 0.61F },
 164                                                                     { IVec{ 5, 4, 3 }, 2.1F },
 165                                                                     { IVec{ 2, 5, 10 }, 3.6F },
 166                                                                     { IVec{ 5, 3, 6 }, 2.1F },
 167                                                                     { IVec{ 6, 6, 6 }, 6.1F },
 168                                                             } };
 169
 170 //! Input forces for reduction
 171 std::vector<RVec> const c_sampleForcesFull{
 172     RVec{ 0.02F, 0.87F, 0.95F }, RVec{ 0.66F, 0.67F, 0.38F }, RVec{ 0.45F, 0.04F, 0.94F },
 173     RVec{ 0.54F, 0.76F, 0.58F }, RVec{ 0.83F, 0.31F, 0.73F }, RVec{ 0.71F, 0.06F, 0.35F },
 174     RVec{ 0.32F, 0.35F, 0.61F }, RVec{ 0.27F, 0.98F, 0.83F }, RVec{ 0.11F, 0.3F, 0.42F },
 175     RVec{ 0.95F, 0.69F, 0.58F }, RVec{ 0.29F, 0.1F, 0.68F },  RVec{ 0.94F, 0.62F, 0.51F },
 176     RVec{ 0.47F, 0.04F, 0.47F }, RVec{ 0.34F, 0.71F, 0.52F }
 177 };
 178
 179 //! PME orders to test
 180 std::vector<int> const pmeOrders{ 3, 4, 5 };
 181 //! Atom counts to test
 182 std::vector<size_t> const atomCounts{ 1, 2, 13 };
 183
 184 /* Helper structures for test input */
 185
 186 //! A structure for all the spline data which depends in size both on the PME order and atom count
 187 struct AtomAndPmeOrderSizedData
 188 {
 189     //! Spline values
 190     SplineParamsVector splineValues;
 191     //! Spline derivatives
 192     SplineParamsVector splineDerivatives;
 193 };
 194
 195 //! A structure for all the input atom data which depends in size on atom count - including a range of spline data for different PME orders
 196 struct AtomSizedData
 197 {
 198     //! Gridline indices
 199     GridLineIndicesVector gridLineIndices;
 200     //! Charges
 201     ChargesVector charges;
 202     //! Coordinates
 203     CoordinatesVector coordinates;
 204     //! Spline data for different orders
 205     std::map<int, AtomAndPmeOrderSizedData> splineDataByPmeOrder;
 206 };
 207
 208 //! A range of the test input data sets, uniquely identified by the atom count
 209 typedef std::map<size_t, AtomSizedData> InputDataByAtomCount;
 210
 211 /*! \brief Convenience typedef of the test input parameters - unit cell box, PME interpolation
 212  * order, grid dimensions, grid values, overwriting/reducing the input forces, atom count.
 213  *
 214  * The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta
 215  * values, atom charges - is looked up in the inputAtomDataSets_ test fixture variable.
 216  */
 217 typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, size_t> GatherInputParameters;
 218
 219 //! Test fixture
 220 class PmeGatherTest : public ::testing::TestWithParam<GatherInputParameters>
 221 {
 222 private:
 223     //! Storage of all the input atom datasets
 224     static InputDataByAtomCount s_inputAtomDataSets_;
 225
 226 public:
 227     PmeGatherTest() = default;
 228     //! Sets the input atom data references once
 229     static void SetUpTestCase()
 230     {
 231         size_t start = 0;
 232         for (auto atomCount : atomCounts)
 233         {
 234             AtomSizedData atomData;
 235             atomData.gridLineIndices =
 236                     GridLineIndicesVector(c_sampleGridLineIndicesFull).subArray(start, atomCount);
 237             atomData.charges = ChargesVector(c_sampleChargesFull).subArray(start, atomCount);
 238             start += atomCount;
 239             atomData.coordinates.resize(atomCount, RVec{ 1e6, 1e7, -1e8 });
 240             /* The coordinates are intentionally bogus in this test - only the size matters; the gridline indices are fed directly as inputs */
 241             for (auto pmeOrder : pmeOrders)
 242             {
 243                 AtomAndPmeOrderSizedData splineData;
 244                 const size_t             dimSize = atomCount * pmeOrder;
 245                 for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
 246                 {
 247                     splineData.splineValues[dimIndex] =
 248                             SplineParamsDimVector(c_sampleSplineValuesFull).subArray(dimIndex * dimSize, dimSize);
 249                     splineData.splineDerivatives[dimIndex] =
 250                             SplineParamsDimVector(c_sampleSplineDerivativesFull).subArray(dimIndex * dimSize, dimSize);
 251                 }
 252                 atomData.splineDataByPmeOrder[pmeOrder] = splineData;
 253             }
 254             s_inputAtomDataSets_[atomCount] = atomData;
 255         }
 256     }
 257     //! The test
 258     void runTest()
 259     {
 260         /* Getting the input */
 261         Matrix3x3                 box;
 262         int                       pmeOrder;
 263         IVec                      gridSize;
 264         size_t                    atomCount;
 265         SparseRealGridValuesInput nonZeroGridValues;
 266         std::tie(box, pmeOrder, gridSize, nonZeroGridValues, atomCount) = GetParam();
 267         auto inputAtomData       = s_inputAtomDataSets_[atomCount];
 268         auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
 269
 270         /* Storing the input where it's needed, running the test */
 271         t_inputrec inputRec;
 272         inputRec.nkx         = gridSize[XX];
 273         inputRec.nky         = gridSize[YY];
 274         inputRec.nkz         = gridSize[ZZ];
 275         inputRec.pme_order   = pmeOrder;
 276         inputRec.coulombtype = eelPME;
 277         inputRec.epsilon_r   = 1.0;
 278
 279         TestReferenceData refData;
 280         for (const auto& context : getPmeTestEnv()->getHardwareContexts())
 281         {
 282             CodePath   codePath = context->getCodePath();
 283             const bool supportedInput =
 284                     pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
 285             if (!supportedInput)
 286             {
 287                 /* Testing the failure for the unsupported input */
 288                 EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, box),
 289                                  NotImplementedError);
 290                 continue;
 291             }
 292
 293             /* Describing the test uniquely */
 294             SCOPED_TRACE(
 295                     formatString("Testing force gathering with %s %sfor PME grid size %d %d %d"
 296                                  ", order %d, %zu atoms",
 297                                  codePathToString(codePath), context->getDescription().c_str(),
 298                                  gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount));
 299
 300             PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec, codePath, context->getDeviceInfo(),
 301                                                     context->getPmeGpuProgram(), box);
 302             std::unique_ptr<StatePropagatorDataGpu> stateGpu =
 303                     (codePath == CodePath::GPU)
 304                             ? makeStatePropagatorDataGpu(*pmeSafe.get(), context->deviceContext())
 305                             : nullptr;
 306
 307             pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, inputAtomData.coordinates,
 308                          inputAtomData.charges);
 309
 310             /* Setting some more inputs */
 311             pmeSetRealGrid(pmeSafe.get(), codePath, nonZeroGridValues);
 312             pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
 313             for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
 314             {
 315                 pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineValues[dimIndex],
 316                                  PmeSplineDataType::Values, dimIndex);
 317                 pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineDerivatives[dimIndex],
 318                                  PmeSplineDataType::Derivatives, dimIndex);
 319             }
 320
 321             /* Explicitly copying the sample forces to be able to modify them */
 322             auto inputForcesFull(c_sampleForcesFull);
 323             GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
 324             auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
 325
 326             /* Running the force gathering itself */
 327             pmePerformGather(pmeSafe.get(), codePath, forces);
 328             pmeFinalizeTest(pmeSafe.get(), codePath);
 329
 330             /* Check the output forces correctness */
 331             TestReferenceChecker forceChecker(refData.rootChecker());
 332             const auto           ulpTolerance = 3 * pmeOrder;
 333             forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
 334             forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
 335         }
 336     }
 337 };
 338
 339 // An instance of static atom data
 340 InputDataByAtomCount PmeGatherTest::s_inputAtomDataSets_;
 341
 342 //! Test for PME force gathering
 343 TEST_P(PmeGatherTest, ReproducesOutputs)
 344 {
 345     EXPECT_NO_THROW_GMX(runTest());
 346 }
 347
 348 //! Instantiation of the PME gathering test
 349 INSTANTIATE_TEST_CASE_P(SaneInput,
 350                         PmeGatherTest,
 351                         ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
 352                                            ::testing::ValuesIn(pmeOrders),
 353                                            ::testing::ValuesIn(c_sampleGridSizes),
 354                                            ::testing::ValuesIn(c_sampleGrids),
 355                                            ::testing::ValuesIn(atomCounts)));
 356
 357 } // namespace
 358 } // namespace test
 359 } // namespace gmx