Unify nbnxn_gpu_init_x_to_nbat_x

[alexxy/gromacs.git] / src / gromacs / nbnxm / sycl / nbnxm_sycl_types.h

diff --git a/src/gromacs/nbnxm/sycl/nbnxm_sycl_types.h b/src/gromacs/nbnxm/sycl/nbnxm_sycl_types.h
index fd1d655e3eff3b46b9a6af0b0078efd5c4c62707..6a82823b377ca6ae7afeb2dae9d6f8fe8ee8612b 100644 (file)
--- a/src/gromacs/nbnxm/sycl/nbnxm_sycl_types.h
+++ b/src/gromacs/nbnxm/sycl/nbnxm_sycl_types.h
@@ -74,6 +74,26 @@ struct NbnxmGpu
     /*! \brief atom data */
     NBAtomData* atdat = nullptr;
 
+    // Data for GPU-side coordinate conversion between integrator and NBNXM
+    /*! \brief array of atom indices */
+    DeviceBuffer<int> atomIndices;
+    /*! \brief size of atom indices */
+    int atomIndicesSize = 0;
+    /*! \brief size of atom indices allocated in device buffer */
+    int atomIndicesSize_alloc = 0;
+    /*! \brief x buf ops num of atoms */
+    DeviceBuffer<int> cxy_na;
+    /*! \brief number of elements in cxy_na */
+    int ncxy_na = 0;
+    /*! \brief number of elements allocated allocated in device buffer */
+    int ncxy_na_alloc = 0;
+    /*! \brief x buf ops cell index mapping */
+    DeviceBuffer<int> cxy_ind;
+    /*! \brief number of elements in cxy_ind */
+    int ncxy_ind = 0;
+    /*! \brief number of elements allocated allocated in device buffer */
+    int ncxy_ind_alloc = 0;
+
     NBParamGpu* nbparam = nullptr;
     /*! \brief pair-list data structures (local and non-local) */
     gmx::EnumerationArray<Nbnxm::InteractionLocality, Nbnxm::gpu_plist*> plist = { { nullptr } };