tmc_worker Module Reference

module contains the worker routine handling the communication and the calculation / creation of the configurations More...

Functions/Subroutines
subroutine, public	do_tmc_worker (tmc_env, ana_list)
	worker get tasks form master and fulfill them More...
subroutine, public	get_initial_conf (tmc_params, init_conf, env_id)
	get the initial confuguration (pos,...) More...
subroutine, public	get_atom_kinds_and_cell (env_id, atoms, cell)
	get the pointer to the atoms, for easy handling More...

Detailed Description

module contains the worker routine handling the communication and the calculation / creation of the configurations

• WORKER these are all TMC cores, instead of master core and maybe some idle cores
• divided in groups, in every group exists group master
  • there can be two kind of groups, one for exact energy calculation and one calculating configurational change using an approximate potential
• Algorithm:
  • group master receive messages and decide what to do,
  • (if nessesary) broadcast of working task to all other group members (needed for parallel CP2K)
  • process task, calculations of energy or configurational change
  • result, exist on group master, sent to master core Communication structure (master->worker, worker->master):
• message structure is defined in TMC message module

  History

  11.2012 created [Mandes Schoenherr]

  Author

  Mandes

Function/Subroutine Documentation

do_tmc_worker()

subroutine, public tmc_worker::do_tmc_worker	(	type(tmc_env_type), pointer	tmc_env,
		type(tmc_ana_list_type), dimension(:), optional, pointer	ana_list
	)

worker get tasks form master and fulfill them

Parameters

tmc_env	structure for storing all the tmc parameters
ana_list	...

Author

Mandes 11.2012

Definition at line 113 of file tmc_worker.F.

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get_initial_conf()

subroutine, public tmc_worker::get_initial_conf	(	type(tmc_param_type), pointer	tmc_params,
		type(tree_type), pointer	init_conf,
		integer	env_id
	)

get the initial confuguration (pos,...)

Parameters

tmc_params	...
init_conf	the structure the data should be stored force_env
env_id	...

Author

Mandes 11.2012

Definition at line 766 of file tmc_worker.F.

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get_atom_kinds_and_cell()

subroutine, public tmc_worker::get_atom_kinds_and_cell	(	integer	env_id,
		type(tmc_atom_type), dimension(:), pointer	atoms,
		type(cell_type), pointer	cell
	)

get the pointer to the atoms, for easy handling

Parameters

env_id	...
atoms	pointer to atomic_kind
cell	...

Author

Mandes 01.2013

Definition at line 814 of file tmc_worker.F.

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