md_energies Module Reference

prints all energy info per timestep to the screen or to user defined output files More...

Functions/Subroutines
subroutine, public	initialize_md_ener (md_ener, force_env, simpar)
	...
subroutine, public	md_energy (md_env, md_ener)
	...
subroutine, public	md_ener_reftraj (md_env, md_ener)
	...
subroutine, public	md_write_output (md_env)
	This routine computes the conserved quantity, temperature and things like that and prints them out.
integer(kind=int_8) function, public	sample_memory (para_env)
	Samples memory usage.

Detailed Description

prints all energy info per timestep to the screen or to user defined output files

Author

Joost VandeVondele (copy from md_fist_energies)

History

• New MD data are appended to the old data (15.09.2003,MK)

Function/Subroutine Documentation

initialize_md_ener()

subroutine, public md_energies::initialize_md_ener	(	type(md_ener_type), pointer	md_ener,
		type(force_env_type), pointer	force_env,
		type(simpar_type), pointer	simpar
	)

...

Parameters

md_ener	...
force_env	...
simpar	...

History

• 10-2007 created

Author

MI

Definition at line 114 of file md_energies.F.

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md_energy()

subroutine, public md_energies::md_energy	(	type(md_environment_type), pointer	md_env,
		type(md_ener_type), pointer	md_ener
	)

...

Parameters

md_env	...
md_ener	...

History

• 10-2007 created

Author

MI

Definition at line 176 of file md_energies.F.

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md_ener_reftraj()

subroutine, public md_energies::md_ener_reftraj	(	type(md_environment_type), pointer	md_env,
		type(md_ener_type), pointer	md_ener
	)

...

Parameters

md_env	...
md_ener	...

History

• 10.2007 created

Author

MI

Definition at line 222 of file md_energies.F.

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md_write_output()

subroutine, public md_energies::md_write_output

(

type(md_environment_type), pointer

md_env

)

This routine computes the conserved quantity, temperature and things like that and prints them out.

Parameters

md_env

...

History

• New MD data are appended to the old data (15.09.2003,MK)
• 02.2008 - Teodoro Laino [tlaino] - University of Zurich Cleaning code and collecting the many commons routines..

Author

CJM

Definition at line 251 of file md_energies.F.

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sample_memory()

integer(kind=int_8) function, public md_energies::sample_memory

(

type(mp_para_env_type), pointer

para_env

)

Samples memory usage.

Parameters

para_env

...

Returns

...

Note

based on what is done in start/cp2k_runs.F

Definition at line 811 of file md_energies.F.

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