mc_move_control Module Reference

control the handling of the move data in Monte Carlo (MC) simulations More...

Functions/Subroutines
subroutine, public	init_mc_moves (moves)
	allocates and initializes the structure to record all move attempts/successes
subroutine, public	mc_moves_release (moves)
	deallocates all the structures and nullifies the pointer
subroutine, public	move_q_reinit (moves, lbias)
	sets all qsuccess counters back to zero
subroutine, public	q_move_accept (moves, lbias)
	updates accepted moves in the given structure...assumes you've been recording all successful moves in "qsuccesses"...this was done to compensate for doing multiple inner moves between Quickstep moves (which determine ultimate acceptance of moves)
subroutine, public	write_move_stats (moves, nnstep, unit)
	writes the number of accepted and attempted moves to a file for the various move types
subroutine, public	mc_move_update (mc_par, move_updates, molecule_type, flag, nnstep, ionode)
	updates the maximum displacements of a Monte Carlo simulation, based on the ratio of successful moves to attempts...tries to hit a target of 0.5 acceptance ratio

Detailed Description

control the handling of the move data in Monte Carlo (MC) simulations

History

none

Author

Matthew J. McGrath (10.16.2003)

Function/Subroutine Documentation

init_mc_moves()

subroutine, public mc_move_control::init_mc_moves

(

type(mc_moves_type), pointer

moves

)

allocates and initializes the structure to record all move attempts/successes

Parameters

moves

the move structure to update

Suitable for parallel.

Author

MJM

Definition at line 49 of file mc_move_control.F.

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mc_moves_release()

subroutine, public mc_move_control::mc_moves_release

(

type(mc_moves_type), pointer

moves

)

deallocates all the structures and nullifies the pointer

Parameters

moves

the move structure to release

Suitable for parallel.

Author

MJM

Definition at line 96 of file mc_move_control.F.

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move_q_reinit()

subroutine, public mc_move_control::move_q_reinit	(	type(mc_moves_type), pointer	moves,
		logical, intent(in)	lbias
	)

sets all qsuccess counters back to zero

Parameters

moves	the move structure to update
lbias	are we biasing translations/rotations/conformational changes with a different potential?

Suitable for parallel.

Author

MJM

Definition at line 149 of file mc_move_control.F.

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q_move_accept()

subroutine, public mc_move_control::q_move_accept	(	type(mc_moves_type), pointer	moves,
		logical, intent(in)	lbias
	)

updates accepted moves in the given structure...assumes you've been recording all successful moves in "qsuccesses"...this was done to compensate for doing multiple inner moves between Quickstep moves (which determine ultimate acceptance of moves)

Parameters

moves	the move structure to update
lbias	are we biasing non-swap particle moves with a cheaper potential

Suitable for parallel.

Author

MJM

Definition at line 199 of file mc_move_control.F.

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write_move_stats()

subroutine, public mc_move_control::write_move_stats	(	type(mc_moves_type), pointer	moves,
		integer, intent(in)	nnstep,
		integer, intent(in)	unit
	)

writes the number of accepted and attempted moves to a file for the various move types

Parameters

moves	the structure containing the move data
nnstep	what step we're on
unit	the unit of the file we're writing to

Use only in serial.

Author

MJM

Definition at line 272 of file mc_move_control.F.

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mc_move_update()

subroutine, public mc_move_control::mc_move_update	(	type(mc_simpar_type), pointer	mc_par,
		type(mc_moves_type), pointer	move_updates,
		integer, intent(in)	molecule_type,
		character(len=*), intent(in)	flag,
		integer, intent(in)	nnstep,
		logical, intent(in)	ionode
	)

updates the maximum displacements of a Monte Carlo simulation, based on the ratio of successful moves to attempts...tries to hit a target of 0.5 acceptance ratio

Parameters

mc_par	the mc parameters for the force env
move_updates	holds the accepted/attempted moves since the last update (or start of simulation)
molecule_type	...
flag	indicates which displacements to update..."volume" is for volume moves and "trans" is for everything else
nnstep	how many steps the simulation has run
ionode	is this the main CPU running this job?

Suitable for parallel.

Author

MJM

Definition at line 358 of file mc_move_control.F.

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