replicaexchange.h File Reference

#include <cstdint>
#include <cstdio>
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"

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Description

Declares the routines for replica exchange.

Author

David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Classes
struct	ReplicaExchangeParameters
	The parameters for the replica exchange algorithm. More...

Typedefs
typedef struct gmx_repl_ex *	gmx_repl_ex_t
	Abstract type for replica exchange.

Functions
gmx_repl_ex_t	init_replica_exchange (FILE *fplog, const gmx_multisim_t *ms, int numAtomsInSystem, const t_inputrec *ir, const ReplicaExchangeParameters &replExParams)
	Setup function. More...
gmx_bool	replica_exchange (FILE *fplog, const t_commrec *cr, const gmx_multisim_t *ms, gmx_repl_ex_t re, t_state *state, const gmx_enerdata_t *enerd, t_state *state_local, int64_t step, real time)
	Attempts replica exchange. More...
void	print_replica_exchange_statistics (FILE *fplog, gmx_repl_ex_t re)
	Prints replica exchange statistics to the log file. More...

Function Documentation

gmx_repl_ex_t init_replica_exchange	(	FILE *	fplog,
		const gmx_multisim_t *	ms,
		int	numAtomsInSystem,
		const t_inputrec *	ir,
		const ReplicaExchangeParameters &	replExParams
	)

Setup function.

Should only be called on the main ranks

void print_replica_exchange_statistics	(	FILE *	fplog,
		gmx_repl_ex_t	re
	)

Prints replica exchange statistics to the log file.

Should only be called on the main ranks

gmx_bool replica_exchange	(	FILE *	fplog,
		const t_commrec *	cr,
		const gmx_multisim_t *	ms,
		gmx_repl_ex_t	re,
		t_state *	state,
		const gmx_enerdata_t *	enerd,
		t_state *	state_local,
		int64_t	step,
		real	time
	)

Attempts replica exchange.

Should be called on all ranks. When running each replica in parallel, this routine collects the state on the main rank before exchange. With domain decomposition, the global state after exchange is stored in state and still needs to be redistributed over the ranks.

Returns

TRUE if the state has been exchanged.