multisim.h File Reference

#include <memory>
#include <string>
#include <vector>
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/gmxmpi.h"

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Description

Declares the multi-simulation support routines.

Author

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

Classes
struct	gmx_multisim_t
	Coordinate multi-simulation resources for mdrun. More...

Macros
#define	gmx_sum_sim   gmx_sumf_sim
	Convenience define for sum of reals.

Functions
std::unique_ptr< gmx_multisim_t >	buildMultiSimulation (MPI_Comm worldComm, gmx::ArrayRef< const std::string > multidirs)
	Builder function for gmx_multisim_t. More...
void	gmx_sumi_sim (int nr, int r[], const gmx_multisim_t *ms)
	Calculate the sum over the simulations of an array of ints.
void	gmx_sumli_sim (int nr, int64_t r[], const gmx_multisim_t *ms)
	Calculate the sum over the simulations of an array of large ints.
void	gmx_sumf_sim (int nr, float r[], const gmx_multisim_t *ms)
	Calculate the sum over the simulations of an array of floats.
void	gmx_sumd_sim (int nr, double r[], const gmx_multisim_t *ms)
	Calculate the sum over the simulations of an array of doubles.
std::vector< int >	gatherIntFromMultiSimulation (const gmx_multisim_t *ms, int localValue)
	Return a vector containing the gathered values of localValue found on the main rank of each simulation.
void	check_multi_int (FILE *log, const gmx_multisim_t *ms, int val, const char *name, gmx_bool bQuiet)
	Check if val is the same on all simulations for a mdrun -multidir run. More...
void	check_multi_int64 (FILE *log, const gmx_multisim_t *ms, int64_t val, const char *name, gmx_bool bQuiet)
	Check if val is the same on all simulations for a mdrun -multidir run. More...
static bool	isMultiSim (const gmx_multisim_t *ms)
	Are we doing multiple independent simulations?
bool	findIsSimulationMainRank (const gmx_multisim_t *ms, MPI_Comm communicator)
	Return whether this rank is the main rank of a simulation, using ms (if it is valid) and otherwise communicator.
bool	isMainSim (const gmx_multisim_t *ms)
	Are we the main simulation of a possible multi-simulation?
bool	isMainSimMainRank (const gmx_multisim_t *ms, bool isMain)
	Are we the main rank (of the main simulation, for a multi-sim). More...
void	logInitialMultisimStatus (const gmx_multisim_t *ms, const t_commrec *cr, const gmx::MDLogger &mdlog, bool simulationsShareState, int numSteps, int initialStep)
	Log the initial state of the multi-sim. More...

Function Documentation

std::unique_ptr<gmx_multisim_t> buildMultiSimulation	(	MPI_Comm	worldComm,
		gmx::ArrayRef< const std::string >	multidirs
	)

Builder function for gmx_multisim_t.

Parameters

[in]	worldComm	MPI communicator to split when multi-simulation is requested.
[in]	multidirs	Strings naming the subdirectories when multi-simulation is requested, otherwise empty

Splits worldComm into multidirs.size() separate simulations, if >1, and creates a communication structure between the main ranks of these simulations.

Valid to call regardless of build configuration, but multidirs must be empty unless a real MPI build is used.

Exceptions

NotImplementedError	when multidirs is non-empty unless using real MPI is true
NotImplementedError	when multidirs has exactly one element
InconsistentInputError	when the number of MPI ranks is not a multiple of the number of multidirs
FileIOError	when the simulation cannot change to the working directory in multidirs

void check_multi_int	(	FILE *	log,
		const gmx_multisim_t *	ms,
		int	val,
		const char *	name,
		gmx_bool	bQuiet
	)

Check if val is the same on all simulations for a mdrun -multidir run.

The string name is used to print to the log file and in a fatal error if the val's don't match. If bQuiet is true and the check passes, no output is written.

void check_multi_int64	(	FILE *	log,
		const gmx_multisim_t *	ms,
		int64_t	val,
		const char *	name,
		gmx_bool	bQuiet
	)

Check if val is the same on all simulations for a mdrun -multidir run.

The string name is used to print to the log file and in a fatal error if the val's don't match. If bQuiet is true and the check passes, no output is written.

bool isMainSimMainRank	(	const gmx_multisim_t *	ms,
		bool	isMain
	)

Are we the main rank (of the main simulation, for a multi-sim).

This rank prints the remaining run time etc.

void logInitialMultisimStatus	(	const gmx_multisim_t *	ms,
		const t_commrec *	cr,
		const gmx::MDLogger &	mdlog,
		bool	simulationsShareState,
		int	numSteps,
		int	initialStep
	)

Log the initial state of the multi-sim.

The simulations may be at different steps, etc so we report that.

Parameters

[in]	ms	The multi-sum object
[in]	cr	The commrec object
[in]	mdlog	Logger
[in]	simulationsShareState	Whether the simulations share state
[in]	numSteps	The number of steps in this simulation
[in]	initialStep	The initial step for this simulation