/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include <map>
#include <vector>
-#include <gtest/gtest.h>
-
#include "gromacs/ewald/pme.h"
#include "gromacs/ewald/pme_gpu_internal.h"
#include "gromacs/math/gmxcomplex.h"
#include "gromacs/mdtypes/state_propagator_data_gpu.h"
-#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/unique_cptr.h"
-#include "testhardwarecontexts.h"
+#include "testutils/test_device.h"
namespace gmx
{
+
+template<typename>
+class ArrayRef;
+
namespace test
{
+//! Hardware code path being tested
+enum class CodePath : int
+{
+ //! CPU code path
+ CPU,
+ //! GPU code path
+ GPU,
+ //! Total number of code paths
+ Count
+};
+
// Convenience typedefs
//! A safe pointer type for PME.
typedef gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> PmeSafePointer;
//! Charges
-typedef ArrayRef<const real> ChargesVector;
+typedef std::vector<real> ChargesVector;
//! Coordinates
typedef std::vector<RVec> CoordinatesVector;
//! Forces
typedef ArrayRef<RVec> ForcesVector;
//! Gridline indices
-typedef ArrayRef<const IVec> GridLineIndicesVector;
+typedef std::vector<IVec> GridLineIndicesVector;
/*! \brief Spline parameters (theta or dtheta).
* A reference to a single dimension's spline data; this means (atomCount * pmeOrder) values or derivatives.
*/
//! TODO: make proper C++ matrix for the whole Gromacs, get rid of this
typedef std::array<real, DIM * DIM> Matrix3x3;
//! PME solver type
-enum class PmeSolveAlgorithm
+enum class PmeSolveAlgorithm : int
{
+ //! Coulomb electrostatics
Coulomb,
+ //! Lennard-Jones
LennardJones,
+ //! Total number of solvers
+ Count
};
// Misc.
// PME stages
//! PME initialization
-PmeSafePointer pmeInitWrapper(const t_inputrec* inputRec,
- CodePath mode,
- const DeviceInformation* deviceInfo,
- const PmeGpuProgram* pmeGpuProgram,
- const Matrix3x3& box,
- real ewaldCoeff_q = 1.0F,
- real ewaldCoeff_lj = 1.0F);
-//! Simple PME initialization (no atom data)
-PmeSafePointer pmeInitEmpty(const t_inputrec* inputRec,
- CodePath mode = CodePath::CPU,
- const DeviceInformation* deviceInfo = nullptr,
- const PmeGpuProgram* pmeGpuProgram = nullptr,
- const Matrix3x3& box = { { 1.0F, 0.0F, 0.0F, 0.0F, 1.0F, 0.0F, 0.0F, 0.0F, 1.0F } },
- real ewaldCoeff_q = 0.0F,
- real ewaldCoeff_lj = 0.0F);
+PmeSafePointer pmeInitWrapper(const t_inputrec* inputRec,
+ CodePath mode,
+ const DeviceContext* deviceContext,
+ const DeviceStream* deviceStream,
+ const PmeGpuProgram* pmeGpuProgram,
+ const Matrix3x3& box,
+ real ewaldCoeff_q = 1.0F,
+ real ewaldCoeff_lj = 1.0F);
+
+//! Simple PME initialization based on inputrec only
+PmeSafePointer pmeInitEmpty(const t_inputrec* inputRec);
+
//! Make a GPU state-propagator manager
-std::unique_ptr<StatePropagatorDataGpu> makeStatePropagatorDataGpu(const gmx_pme_t& pme);
+std::unique_ptr<StatePropagatorDataGpu> makeStatePropagatorDataGpu(const gmx_pme_t& pme,
+ const DeviceContext* deviceContext,
+ const DeviceStream* deviceStream);
//! PME initialization with atom data and system box
void pmeInitAtoms(gmx_pme_t* pme,
StatePropagatorDataGpu* stateGpu,
const SplineParamsDimVector& splineValues,
PmeSplineDataType type,
int dimIndex);
+
//! Setting gridline indices be used in spread/gather
void pmeSetGridLineIndices(gmx_pme_t* pme, CodePath mode, const GridLineIndicesVector& gridLineIndices);
//! Setting real grid to be used in gather
SparseComplexGridValuesOutput pmeGetComplexGrid(const gmx_pme_t* pme, CodePath mode, GridOrdering gridOrdering);
//! Getting the reciprocal energy and virial
PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t* pme, CodePath mode, PmeSolveAlgorithm method);
+
+struct PmeTestHardwareContext
+{
+ //! Hardware path for the code being tested.
+ CodePath codePath_;
+ //! Returns a human-readable context description line
+ std::string description() const;
+ //! Pointer to the global test hardware device (if on GPU)
+ TestDevice* testDevice_ = nullptr;
+ //! PME GPU program if needed
+ PmeGpuProgramStorage pmeGpuProgram_ = nullptr;
+ // Constructor for CPU context
+ PmeTestHardwareContext();
+ // Constructor for GPU context
+ explicit PmeTestHardwareContext(TestDevice* testDevice);
+
+ //! Get the code path
+ CodePath codePath() const { return codePath_; }
+ //! Get the PME GPU program
+ const PmeGpuProgram* pmeGpuProgram() const
+ {
+ return codePath() == CodePath::GPU ? pmeGpuProgram_.get() : nullptr;
+ }
+
+ const DeviceContext* deviceContext() const
+ {
+ return codePath() == CodePath::GPU ? &testDevice_->deviceContext() : nullptr;
+ }
+
+ const DeviceStream* deviceStream() const
+ {
+ return codePath() == CodePath::GPU ? &testDevice_->deviceStream() : nullptr;
+ }
+
+ //! Activate the context (set the device)
+ void activate() const;
+};
+
+std::vector<std::unique_ptr<PmeTestHardwareContext>> createPmeTestHardwareContextList();
+
+//! A couple of valid inputs for boxes.
+extern const std::map<std::string, Matrix3x3> c_inputBoxes;
+
+//! Valid PME orders for testing
+extern std::vector<int> c_inputPmeOrders;
+
} // namespace test
} // namespace gmx
-#endif
+#endif // GMX_EWALD_PME_TEST_COMMON_H
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff