mdrun.h File Reference

#include "gromacs/timing/wallcycle.h"
#include "gromacs/utility/real.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

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.