mdrun.h File Reference

#include "gromacs/timing/wallcycle.h"

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Description

This file declares types and functions for initializing an MD run.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
struct	ContinuationOptions
	Options and settings for continuing from checkpoint. More...
struct	CheckpointOptions
	Options for writing checkpoint files. More...
struct	TimingOptions
	Options for timing (parts of) mdrun. More...
struct	ImdOptions
	Options for IMD. More...
struct	MdrunOptions
	Collection of all options of mdrun that are not processed separately. More...

Functions
void	set_state_entries (t_state *state, const t_inputrec *ir)
	Allocate and initialize node-local state entries.
void	init_parallel (t_commrec *cr, t_inputrec *inputrec, gmx_mtop_t *mtop)
	Broadcast inputrec and mtop and allocate node-specific settings.
void	broadcastStateWithoutDynamics (const t_commrec *cr, t_state *state)
	Broadcasts the, non-dynamic, state from the master to all ranks in cr->mpi_comm_mygroup.