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36 /*! \libinternal \file
39 * Declares the nbnxn pair interaction kernel dispatcher.
41 * \author Berk Hess <hess@kth.se>
44 #ifndef GMX_NBNXN_KERNEL_DISPATCH_H
45 #define GMX_NBNXN_KERNEL_DISPATCH_H
47 #include "gromacs/math/vectypes.h"
48 #include "gromacs/utility/real.h"
50 struct interaction_const_t;
51 struct nbnxn_atomdata_t;
52 struct nonbonded_verlet_group_t;
54 /*! \brief Dispatches the non-bonded N versus M atom cluster CPU kernels.
56 * OpenMP parallelization is performed within this function.
57 * Energy reduction, but not force and shift force reduction, is performed
58 * within this function.
60 * \param[in,out] nbvg The group (local/non-local) to compute interaction for
61 * \param[in,out] nbat The atomdata for the interactions
62 * \param[in] ic Non-bonded interaction constants
63 * \param[in] shiftVectors The PBC shift vectors
64 * \param[in] forceFlags Flags that tell what to compute
65 * \param[in] clearF Enum that tells if to clear the force output buffer
66 * \param[out] fshift Shift force output buffer
67 * \param[out] vCoulomb Output buffer for Coulomb energies
68 * \param[out] vVdw Output buffer for Van der Waals energies
71 nbnxn_kernel_cpu(nonbonded_verlet_group_t *nbvg,
72 nbnxn_atomdata_t *nbat,
73 const interaction_const_t *ic,