Gromacs
2024.4
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#include "pme_internal.h"
Declares functions for redistributing atoms over the PME domains.
Functions | |
void | dd_pmeredist_f (struct gmx_pme_t *pme, PmeAtomComm *atc, gmx::ArrayRef< gmx::RVec > f, gmx_bool bAddF) |
Redistributes forces along the dimension gives by atc . | |
void | do_redist_pos_coeffs (struct gmx_pme_t *pme, const t_commrec *cr, gmx_bool bFirst, gmx::ArrayRef< const gmx::RVec > x, gmx::ArrayRef< const real > data) |
Redistributes coefficients and when bFirst=true coordinates over MPI ranks. | |