Provides integrator routines (velocity verlet) for all the ensemble types. More...

Functions/Subroutines
subroutine, public	langevin (md_env)
	Langevin integrator for particle positions & momenta (Brownian dynamics)

subroutine, public	nve (md_env, globenv)
	nve integrator for particle positions & momenta

subroutine, public	isokin (md_env)
	simplest version of the isokinetic gaussian thermostat

subroutine, public	nvt_adiabatic (md_env, globenv)
	nvt adiabatic integrator for particle positions & momenta

subroutine, public	nvt (md_env, globenv)
	nvt integrator for particle positions & momenta

subroutine, public	npt_i (md_env, globenv)
	npt_i integrator for particle positions & momenta isotropic box changes

subroutine, public	reftraj (md_env)
	uses coordinates in a file and generates frame after frame of these

subroutine, public	nph_uniaxial (md_env)
	nph_uniaxial integrator (non-Hamiltonian version) for particle positions & momenta undergoing uniaxial stress ( in x-direction of orthorhombic cell) due to a shock compression: Reed et. al. Physical Review Letters 90, 235503 (2003).

subroutine, public	nph_uniaxial_damped (md_env)
	nph_uniaxial integrator (non-Hamiltonian version) for particle positions & momenta undergoing uniaxial stress ( in x-direction of orthorhombic cell) due to a shock compression: Reed et. al. Physical Review Letters 90, 235503 (2003). Added damping (e.g. thermostat to barostat)

subroutine, public	npt_f (md_env, globenv)
	Velocity Verlet integrator for the NPT ensemble with fully flexible cell.

subroutine, public	nve_respa (md_env)
	RESPA integrator for nve ensemble for particle positions & momenta.

Detailed Description

Provides integrator routines (velocity verlet) for all the ensemble types.

History: JGH (15-Mar-2001) : Pass logical for box change to force routine Harald Forbert (Apr-2001): added path integral routine nvt_pimd CJM (15-Apr-2001) : added coef integrators and energy routines Joost VandeVondele (Juli-2003): simple version of isokinetic ensemble Teodoro Laino [tlaino] 10.2007 - University of Zurich: Generalization to different kind of thermostats Teodoro Laino [tlaino] 11.2007 - Metadynamics: now part of the MD modules Marcella Iannuzzi 02.2008 - Collecting common code (VV and creation of a temporary type) Teodoro Laino [tlaino] 02.2008 - Splitting integrator module and keeping in integrator only the INTEGRATORS Lianheng Tong [LT] 12.2013 - Added regions to Langevin MD

Author: CJM

Function/Subroutine Documentation

◆ langevin()

subroutine, public integrator::langevin ( type(md_environment_type), pointer md_env )

Langevin integrator for particle positions & momenta (Brownian dynamics)

Parameters

md_env ...

Literature

A. Ricci and G. Ciccotti, Mol. Phys. 101, 1927-1931 (2003)
For langevin regions:
- L. Kantorovich, Phys. Rev. B 78, 094304 (2008)
- L. Kantorovich and N. Rompotis, Phys. Rev. B 78, 094305 (2008)

History

Created (01.07.2005,MK)
Added support for only performing Langevin MD on a region of atoms (01.12.2013, LT)

Author: Matthias Krack

Definition at line 134 of file integrator.F.

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◆ nve()

subroutine, public integrator::nve	(	type(md_environment_type), pointer	md_env,
		type(global_environment_type), pointer	globenv
	)

nve integrator for particle positions & momenta

Parameters

md_env	...
globenv	...

History

the local particle lists are used instead of pnode (Sep. 2003,MK)
usage of fragments retrieved from the force environment (Oct. 2003,MK)

Author: CJM

Definition at line 390 of file integrator.F.

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◆ isokin()

subroutine, public integrator::isokin ( type(md_environment_type), pointer md_env )

simplest version of the isokinetic gaussian thermostat

Parameters

md_env ...

History

Created [2004-07]

Author: Joost VandeVondele

Note

time reversible, and conserves the kinetic energy to machine precision
is not yet supposed to work for e.g. constraints, our the extended version of this thermostat see:
- Zhang F. , JCP 106, 6102 (1997)
- Minary P. et al, JCP 118, 2510 (2003)

Definition at line 602 of file integrator.F.

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◆ nvt_adiabatic()

subroutine, public integrator::nvt_adiabatic	(	type(md_environment_type), pointer	md_env,
		type(global_environment_type), pointer	globenv
	)

nvt adiabatic integrator for particle positions & momenta

Parameters

md_env	...
globenv	...

History

the local particle lists are used instead of pnode (Sep. 2003,MK)
usage of fragments retrieved from the force environment (Oct. 2003,MK)

Author: CJM

Definition at line 718 of file integrator.F.

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◆ nvt()

subroutine, public integrator::nvt	(	type(md_environment_type), pointer	md_env,
		type(global_environment_type), pointer	globenv
	)

nvt integrator for particle positions & momenta

Parameters

md_env	...
globenv	...

History

the local particle lists are used instead of pnode (Sep. 2003,MK)
usage of fragments retrieved from the force environment (Oct. 2003,MK)

Author: CJM

Definition at line 926 of file integrator.F.

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◆ npt_i()

subroutine, public integrator::npt_i	(	type(md_environment_type), pointer	md_env,
		type(global_environment_type), pointer	globenv
	)

npt_i integrator for particle positions & momenta isotropic box changes

Parameters

md_env	...
globenv	...

History: none

Author: CJM

Definition at line 1166 of file integrator.F.

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◆ reftraj()

subroutine, public integrator::reftraj ( type(md_environment_type), pointer md_env )

uses coordinates in a file and generates frame after frame of these

Parameters

md_env ...

History

04.2005 created [Joost VandeVondele]
modified to make it more general [MI]

Note: it can be used to compute some properties on already available trajectories

Definition at line 1504 of file integrator.F.

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◆ nph_uniaxial()

subroutine, public integrator::nph_uniaxial ( type(md_environment_type), pointer md_env )

nph_uniaxial integrator (non-Hamiltonian version) for particle positions & momenta undergoing uniaxial stress ( in x-direction of orthorhombic cell) due to a shock compression: Reed et. al. Physical Review Letters 90, 235503 (2003).

Parameters

md_env ...

History: none

Author: CJM

Definition at line 1702 of file integrator.F.

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◆ nph_uniaxial_damped()

subroutine, public integrator::nph_uniaxial_damped ( type(md_environment_type), pointer md_env )

nph_uniaxial integrator (non-Hamiltonian version) for particle positions & momenta undergoing uniaxial stress ( in x-direction of orthorhombic cell) due to a shock compression: Reed et. al. Physical Review Letters 90, 235503 (2003). Added damping (e.g. thermostat to barostat)

Parameters

md_env ...

History: none

Author: CJM

Definition at line 1945 of file integrator.F.

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◆ npt_f()

subroutine, public integrator::npt_f	(	type(md_environment_type), pointer	md_env,
		type(global_environment_type), pointer	globenv
	)

Velocity Verlet integrator for the NPT ensemble with fully flexible cell.

Parameters

md_env	...
globenv	...

History: none

Author: CJM

Definition at line 2197 of file integrator.F.

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◆ nve_respa()

subroutine, public integrator::nve_respa ( type(md_environment_type), pointer md_env )

RESPA integrator for nve ensemble for particle positions & momenta.

Parameters

md_env ...

Author: FS

Definition at line 2502 of file integrator.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ langevin()

◆ nve()

◆ isokin()

◆ nvt_adiabatic()

◆ nvt()

◆ npt_i()

◆ reftraj()

◆ nph_uniaxial()

◆ nph_uniaxial_damped()

◆ npt_f()

◆ nve_respa()