This file declares functions for mdrun to call to make a new domain decomposition, and check it.
- Author
- Berk Hess hess@.nosp@m.kth..nosp@m.se
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bool | gmx::check_grid_jump (int64_t step, const gmx_domdec_t *dd, real cutoff, const gmx_ddbox_t *ddbox, bool bFatal) |
| Check whether the DD grid has moved too far for correctness.
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void | gmx::print_dd_statistics (const t_commrec *cr, const t_inputrec &inputrec, FILE *fplog) |
| Print statistics for domain decomposition communication.
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void | gmx::dd_partition_system (FILE *fplog, const gmx::MDLogger &mdlog, int64_t step, const t_commrec *cr, bool bMasterState, int nstglobalcomm, t_state *state_global, const gmx_mtop_t &top_global, const t_inputrec &inputrec, gmx::ImdSession *imdSession, pull_t *pull_work, t_state *state_local, gmx::ForceBuffers *f, gmx::MDAtoms *mdAtoms, gmx_localtop_t *top_local, t_forcerec *fr, gmx::VirtualSitesHandler *vsite, gmx::Constraints *constr, t_nrnb *nrnb, gmx_wallcycle *wcycle, bool bVerbose) |
| TODO Remove fplog when group scheme and charge groups are gone. More...
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