Gromacs
2025.1
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#include "gmxpre.h"
#include "kernel_common.h"
#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/utility/gmxassert.h"
Implements utility functions used by all nbnxm CPU kernels.
Functions | |
void | gmx::clear_fshift (real *fshift) |
Clears the shift forces. | |
void | gmx::reduce_energies_over_lists (const nbnxn_atomdata_t *nbat, int nlist, real *Vvdw, real *Vc) |
Reduces the collected energy terms over the pair-lists/threads. | |