#define GMX_EWALD_PME_H
#include <string>
+#include <vector>
#include "gromacs/gpu_utils/devicebuffer_datatype.h"
#include "gromacs/gpu_utils/gpu_macros.h"
#include "gromacs/math/vectypes.h"
-#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
struct gmx_hw_info_t;
class PmeGpuProgram;
class GpuEventSynchronizer;
+/*! \brief Hack to selectively enable some parts of PME during unit testing.
+ *
+ * Set to \c false by default. If any of the tests sets it to \c true, it will
+ * make the compatibility check consider PME to be supported in SYCL builds.
+ *
+ * Currently we don't have proper PME implementation with SYCL, but we still want
+ * to run tests for some of the kernels.
+ *
+ * \todo Remove after #3927 is done and PME is fully enabled in SYCL builds.
+ */
+//NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
+extern bool g_allowPmeWithSyclForTesting;
+
namespace gmx
{
template<typename>
class MDLogger;
enum class PinningPolicy : int;
class StepWorkload;
+
+/*! \libinternal \brief Class for managing usage of separate PME-only ranks
+ *
+ * Used for checking if some parts of the code could not use PME-only ranks
+ *
+ */
+class SeparatePmeRanksPermitted
+{
+public:
+ //! Disables PME ranks permitted flag with a reason
+ void disablePmeRanks(const std::string& reason);
+ //! Return status of PME ranks usage
+ bool permitSeparatePmeRanks() const;
+ //! Returns all reasons, for not using PME ranks
+ std::string reasonsWhyDisabled() const;
+
+private:
+ //! Flag that informs whether simualtion could use dedicated PME ranks
+ bool permitSeparatePmeRanks_ = true;
+ //! Storage for all reasons, why PME ranks could not be used
+ std::vector<std::string> reasons_;
+};
+
+class PmeCoordinateReceiverGpu;
} // namespace gmx
enum
int gmx_pme_do(struct gmx_pme_t* pme,
gmx::ArrayRef<const gmx::RVec> coordinates,
gmx::ArrayRef<gmx::RVec> forces,
- real chargeA[],
- real chargeB[],
- real c6A[],
- real c6B[],
- real sigmaA[],
- real sigmaB[],
+ gmx::ArrayRef<const real> chargeA,
+ gmx::ArrayRef<const real> chargeB,
+ gmx::ArrayRef<const real> c6A,
+ gmx::ArrayRef<const real> c6B,
+ gmx::ArrayRef<const real> sigmaA,
+ gmx::ArrayRef<const real> sigmaB,
const matrix box,
const t_commrec* cr,
int maxshift_x,
* pme struct. Currently does not work in parallel or with free
* energy.
*/
-void gmx_pme_calc_energy(gmx_pme_t* pme, gmx::ArrayRef<const gmx::RVec> x, gmx::ArrayRef<const real> q, real* V);
+real gmx_pme_calc_energy(gmx_pme_t* pme, gmx::ArrayRef<const gmx::RVec> x, gmx::ArrayRef<const real> q);
/*! \brief
* This function updates the local atom data on GPU after DD (charges, coordinates, etc.).
* \param[in] chargesB The pointer to the array of particle charges in state B. Only used if
* charges are perturbed and can otherwise be nullptr.
*/
-void gmx_pme_reinit_atoms(gmx_pme_t* pme, int numAtoms, const real* chargesA, const real* chargesB);
+void gmx_pme_reinit_atoms(gmx_pme_t* pme,
+ int numAtoms,
+ gmx::ArrayRef<const real> chargesA,
+ gmx::ArrayRef<const real> chargesB);
/* A block of PME GPU functions */
/*! \brief
* Launches first stage of PME on GPU - spreading kernel.
*
- * \param[in] pme The PME data structure.
- * \param[in] xReadyOnDevice Event synchronizer indicating that the coordinates
- * are ready in the device memory; nullptr allowed only on separate PME ranks.
- * \param[in] wcycle The wallclock counter.
- * \param[in] lambdaQ The Coulomb lambda of the current state of the
- * system. Only used if FEP of Coulomb is active.
+ * \param[in] pme The PME data structure.
+ * \param[in] xReadyOnDevice Event synchronizer indicating that the coordinates
+ * are ready in the device memory; nullptr allowed only
+ * on separate PME ranks.
+ * \param[in] wcycle The wallclock counter.
+ * \param[in] lambdaQ The Coulomb lambda of the current state of the
+ * system. Only used if FEP of Coulomb is active.
+ * \param[in] useGpuDirectComm Whether direct GPU PME-PP communication is active
+ * \param[in] pmeCoordinateReceiverGpu Coordinate receiver object, which must be valid when
+ * direct GPU PME-PP communication is active
*/
-GPU_FUNC_QUALIFIER void pme_gpu_launch_spread(gmx_pme_t* GPU_FUNC_ARGUMENT(pme),
- GpuEventSynchronizer* GPU_FUNC_ARGUMENT(xReadyOnDevice),
- gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle),
- real GPU_FUNC_ARGUMENT(lambdaQ)) GPU_FUNC_TERM;
+GPU_FUNC_QUALIFIER void pme_gpu_launch_spread(
+ gmx_pme_t* GPU_FUNC_ARGUMENT(pme),
+ GpuEventSynchronizer* GPU_FUNC_ARGUMENT(xReadyOnDevice),
+ gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle),
+ real GPU_FUNC_ARGUMENT(lambdaQ),
+ bool GPU_FUNC_ARGUMENT(useGpuDirectComm),
+ gmx::PmeCoordinateReceiverGpu* GPU_FUNC_ARGUMENT(pmeCoordinateReceiverGpu)) GPU_FUNC_TERM;
/*! \brief
* Launches middle stages of PME (FFT R2C, solving, FFT C2R) either on GPU or on CPU, depending on the run mode.
* \param[in] pme The PME data structure.
* \returns Pointer to force data
*/
-GPU_FUNC_QUALIFIER void* pme_gpu_get_device_f(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
- GPU_FUNC_TERM_WITH_RETURN(nullptr);
+GPU_FUNC_QUALIFIER DeviceBuffer<gmx::RVec> pme_gpu_get_device_f(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
+ GPU_FUNC_TERM_WITH_RETURN(DeviceBuffer<gmx::RVec>{});
/*! \brief Get pointer to the device synchronizer object that allows syncing on PME force calculation completion
* \param[in] pme The PME data structure.
- * \returns Pointer to sychronizer
+ * \returns Pointer to synchronizer
*/
GPU_FUNC_QUALIFIER GpuEventSynchronizer* pme_gpu_get_f_ready_synchronizer(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme))
GPU_FUNC_TERM_WITH_RETURN(nullptr);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff