NSUBSYS - Revision history

Huebsch at 14:14, 7 April 2022

2022-04-07T14:14:25Z

← Older revision		Revision as of 14:14, 7 April 2022
Line 11:		Line 11:
	Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.		Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|TSUBSYS}},		{{TAG\|TSUBSYS}},
	{{TAG\|PSUBSYS}},		{{TAG\|PSUBSYS}},
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	----		----

	[[Category:INCAR]][[Category:Molecular ~~Dynamics~~]]		[[Category:INCAR tag]][[Category:Molecular dynamics]]

Karsai at 10:36, 19 April 2019

2019-04-19T10:36:16Z

← Older revision		Revision as of 10:36, 19 April 2019
Line 23:		Line 23:
	</references>		</references>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Molecular Dynamics]]		[[Category:INCAR]][[Category:Molecular Dynamics]]

Karsai at 17:19, 15 February 2019

2019-02-15T17:19:52Z

← Older revision		Revision as of 17:19, 15 February 2019
Line 25:		Line 25:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Dynamics]]		[[Category:INCAR]][[Category:Molecular Dynamics]]

Karsai at 10:50, 20 March 2017

2017-03-20T10:50:30Z

← Older revision		Revision as of 10:50, 20 March 2017
Line 15:		Line 15:
	{{TAG\|PSUBSYS}},		{{TAG\|PSUBSYS}},
	{{TAG\|MDALGO}}		{{TAG\|MDALGO}}

			{{sc\|NSUBSYS\|Examples\|Examples that use this tag}}

	== References ==		== References ==
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	<ref name="Andersen80">[http://dx.doi.org/10.1063/1.439486 H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).]</ref>		<ref name="Andersen80">[http://dx.doi.org/10.1063/1.439486 H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).]</ref>
	</references>		</references>

	~~{{sc\|NSUBSYS\|Examples\|Examples that use this tag}}~~
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Dynamics]]		[[Category:INCAR]][[Category:Dynamics]]

Karsai at 10:50, 20 March 2017

2017-03-20T10:50:12Z

← Older revision		Revision as of 10:50, 20 March 2017
Line 21:		Line 21:
	</references>		</references>

			{{sc\|NSUBSYS\|Examples\|Examples that use this tag}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Dynamics]]		[[Category:INCAR]][[Category:Dynamics]]

Vaspmaster at 16:30, 28 April 2014

2014-04-28T16:30:15Z

← Older revision		Revision as of 16:30, 28 April 2014
Line 6:		Line 6:

	These subsystems are defined by specifying the last atom for each subsystem (two or three values must be supplied). For instance, if total of 20 atoms is defined in the {{FILE\|POSCAR}}-file, and the initial 10 atoms belong to the subsystem 1, the next 7 atoms to the subsystem 2, and the last 3 atoms to the subsystem 3, {{TAG\|NSUBSYS}} should be defined as follows:		These subsystems are defined by specifying the last atom for each subsystem (two or three values must be supplied). For instance, if total of 20 atoms is defined in the {{FILE\|POSCAR}}-file, and the initial 10 atoms belong to the subsystem 1, the next 7 atoms to the subsystem 2, and the last 3 atoms to the subsystem 3, {{TAG\|NSUBSYS}} should be defined as follows:
	~~<code lang="text">~~
	{{TAG\|NSUBSYS}}= 10 17 20		{{TAG\|NSUBSYS}}= 10 17 20
	~~</code>~~
	Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.		Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.

Vaspmaster at 16:30, 28 April 2014

2014-04-28T16:30:02Z

← Older revision		Revision as of 16:30, 28 April 2014
Line 6:		Line 6:

	These subsystems are defined by specifying the last atom for each subsystem (two or three values must be supplied). For instance, if total of 20 atoms is defined in the {{FILE\|POSCAR}}-file, and the initial 10 atoms belong to the subsystem 1, the next 7 atoms to the subsystem 2, and the last 3 atoms to the subsystem 3, {{TAG\|NSUBSYS}} should be defined as follows:		These subsystems are defined by specifying the last atom for each subsystem (two or three values must be supplied). For instance, if total of 20 atoms is defined in the {{FILE\|POSCAR}}-file, and the initial 10 atoms belong to the subsystem 1, the next 7 atoms to the subsystem 2, and the last 3 atoms to the subsystem 3, {{TAG\|NSUBSYS}} should be defined as follows:
	:<code lang="text">		<code lang="text">
	:{{TAG\|NSUBSYS}}= 10 17 20		{{TAG\|NSUBSYS}}= 10 17 20
	:</code>		</code>
	Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.		Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.

Vaspmaster at 16:29, 28 April 2014

2014-04-28T16:29:53Z

← Older revision		Revision as of 16:29, 28 April 2014
Line 9:		Line 9:
	:{{TAG\|NSUBSYS}}= 10 17 20		:{{TAG\|NSUBSYS}}= 10 17 20
	:</code>		:</code>
	:Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.		Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.

	== Related Tags and Sections ==		== Related Tags and Sections ==

Vaspmaster: Created page with '{{TAGDEF|NSUBSYS|[integer array]}} Description: {{TAG|NSUBSYS}} defines the atomic subsystems in calculations with multiple Anderson thermostats (in case VASP was compiled with …'

2014-04-28T16:29:35Z

Created page with '{{TAGDEF|NSUBSYS|[integer array]}} Description: {{TAG|NSUBSYS}} defines the atomic subsystems in calculations with multiple Anderson thermostats (in case VASP was compiled with …'

New page

{{TAGDEF|NSUBSYS|[integer array]}}

Description: {{TAG|NSUBSYS}} defines the atomic subsystems in calculations with multiple Anderson thermostats (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
----
Up to three user-defined atomic subsystems may be coupled with independent Andersen thermostats<ref name="Andersen80"/> ({{TAG|MDALGO}}=13).

These subsystems are defined by specifying the last atom for each subsystem (two or three values must be supplied). For instance, if total of 20 atoms is defined in the {{FILE|POSCAR}}-file, and the initial 10 atoms belong to the subsystem 1, the next 7 atoms to the subsystem 2, and the last 3 atoms to the subsystem 3, {{TAG|NSUBSYS}} should be defined as follows:
:<code lang="text">
:{{TAG|NSUBSYS}}= 10 17 20
:</code>
:Note that the last number in the previous example is actually redundant (clearly the last three atoms belong to the last subsystem) and does not have to be user-supplied.

== Related Tags and Sections ==
{{TAG|TSUBSYS}},
{{TAG|PSUBSYS}},
{{TAG|MDALGO}}

== References ==
<references>
<ref name="Andersen80">[http://dx.doi.org/10.1063/1.439486 H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).]</ref>
</references>

----
[[The_VASP_Manual|Contents]]

[[Category:INCAR]][[Category:Dynamics]]