NTEMPER - Revision history

Huebsch at 10:03, 19 November 2025

2025-11-19T10:03:12Z

← Older revision		Revision as of 10:03, 19 November 2025
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	----		----

	[[Category:INCAR tag]][[Category:~~Parallel Tempering~~]]		[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]

Kresse at 17:02, 12 March 2024

2024-03-12T17:02:19Z

← Older revision		Revision as of 17:02, 12 March 2024
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	{{TAGDEF\|NTEMPER\|[integer]\| 200}}		{{TAGDEF\|NTEMPER\|[integer]\| 200}}

	Description: {{TAG\|NTEMPER}} specifies how often temperature swaps are attempted during parallel tempering. The flag must be used in combination with {{TAG\|IMAGES}} and {{TAG\|LTEMPER}}. {{TAG\|~~LTEMPER~~}}=0, allows to ~~run~~ several independent calculations.		Description: {{TAG\|NTEMPER}} specifies how often temperature swaps are attempted during parallel tempering. The flag must be used in combination with {{TAG\|IMAGES}} and {{TAG\|LTEMPER}}. {{TAG\|NTEMPER}}=0, allows to perform several completely independent calculations.

	----		----

Kresse at 17:01, 12 March 2024

2024-03-12T17:01:44Z

← Older revision		Revision as of 17:01, 12 March 2024
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	{{TAGDEF\|NTEMPER\|[integer]\| 200}}		{{TAGDEF\|NTEMPER\|[integer]\| 200}}

	Description: {{TAG\|NTEMPER}} specifies how often temperature swaps are attempted during parallel tempering. The flag must be used in combination with {{TAG\|IMAGES}} and {{TAG\|LTEMPER}}.		Description: {{TAG\|NTEMPER}} specifies how often temperature swaps are attempted during parallel tempering. The flag must be used in combination with {{TAG\|IMAGES}} and {{TAG\|LTEMPER}}. {{TAG\|LTEMPER}}=0, allows to run several independent calculations.

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Kresse at 17:01, 12 March 2024

2024-03-12T17:01:09Z

← Older revision		Revision as of 17:01, 12 March 2024
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	Furthermore, no temperature swapping is attempted for {{TAG\|NTEMPER}}=0. This allows many independent calculations to be performed in directories 01, 02, 03, ... which can be useful when performing many similar calculations for small systems or using machine-learned force fields on many-core machines (strong scaling is sometimes not particularly good for small systems).		Furthermore, no temperature swapping is attempted for {{TAG\|NTEMPER}}=0. This allows many independent calculations to be performed in directories 01, 02, 03, ... which can be useful when performing many similar calculations for small systems or using machine-learned force fields on many-core machines (strong scaling is sometimes not particularly good for small systems).

	A final note is in place. ~~The~~ tag {{TAG\|NTEMPER}} must be set in ~~the~~ {{TAG\|INCAR}} files of the subdirectories 01, 02, 03, and {{TAG\|NTEMPER}} must be identical ~~in all~~		A final note is in place. If INCAR files exist in the subdirectories, the tag {{TAG\|NTEMPER}} must be set in all {{TAG\|INCAR}} files of the subdirectories 01, 02, 03, and {{TAG\|NTEMPER}} must be identical. Failure to observe this rule can lead to unexpected behavior.
	~~subdirectories~~. Failure to observe this rule can lead to unexpected behavior.
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|IMAGES}},		{{TAG\|IMAGES}},

Kresse at 16:46, 12 March 2024

2024-03-12T16:46:55Z

← Older revision		Revision as of 16:46, 12 March 2024
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	----		----
	{{TAG\|NTEMPER}} must be a positive integer. Swaps are on average attempted after {{TAG\|NTEMPER}} molecular dynamics steps.		{{TAG\|NTEMPER}} must be a positive integer or zero. Swaps are on average attempted after {{TAG\|NTEMPER}} molecular dynamics steps.
	Specifically, a random number <math> r </math> between [0,1[ is drawn. The next temperature swaps are attempted after		Specifically, a random number <math> r </math> between [0,1[ is drawn. The next temperature swaps are attempted after
	{{TAG\|NTEMPER}} <math> \times 2~ r -1 </math> steps. Obviously, for {{TAG\|NTEMPER}}=1 swaps are attempted at every MD step. In the present code version, temperature swaps are alternatively performed between images 1,2 and 3,4 and 5,6 etc. ~~Upon~~ the next swap ~~attempts, the swaps are attempted~~ between ~~imaged~~ 2,3 and 4,5 and 6,7 etc.		{{TAG\|NTEMPER}} <math> \times 2~ r -1 </math> steps. Obviously, for {{TAG\|NTEMPER}}=1 swaps are attempted at every MD step. In the present code version, temperature swaps are alternatively performed between images 1,2 and 3,4 and 5,6 etc., or upon the next swap between images 2,3 and 4,5 and 6,7 etc.
	This implies that many swaps are attempted at the same time.		This implies that many swaps are attempted at the same time.

	Furthermore, for {{TAG\|NTEMPER}}=0 ~~no temperature swaps are attempted~~. This ~~can be useful to perform~~ many independent calculations in ~~the~~ directories 01, 02, 03, ... .		Furthermore, no temperature swapping is attempted for {{TAG\|NTEMPER}}=0. This allows many independent calculations to be performed in directories 01, 02, 03, ... which can be useful when performing many similar calculations for small systems or using machine-learned force fields on many-core machines (strong scaling is sometimes not particularly good for small systems).

	A final note is in place. The tag {{TAG\|NTEMPER}} must be set in the {{TAG\|INCAR}} files of the subdirectories 01, 02, 03, and {{TAG\|NTEMPER}} must be identical in all		A final note is in place. The tag {{TAG\|NTEMPER}} must be set in the {{TAG\|INCAR}} files of the subdirectories 01, 02, 03, and {{TAG\|NTEMPER}} must be identical in all

Karsai: /* References */

2022-04-08T14:51:51Z

References

← Older revision		Revision as of 14:51, 8 April 2022
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	----		----

	[[Category:INCAR]][[Category:Parallel Tempering]]		[[Category:INCAR tag]][[Category:Parallel Tempering]]

Karsai: /* Related Tags and Sections */

2022-04-08T14:51:45Z

Related Tags and Sections

← Older revision		Revision as of 14:51, 8 April 2022
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	A final note is in place. The tag {{TAG\|NTEMPER}} must be set in the {{TAG\|INCAR}} files of the subdirectories 01, 02, 03, and {{TAG\|NTEMPER}} must be identical in all		A final note is in place. The tag {{TAG\|NTEMPER}} must be set in the {{TAG\|INCAR}} files of the subdirectories 01, 02, 03, and {{TAG\|NTEMPER}} must be identical in all
	subdirectories. Failure to observe this rule can lead to unexpected behavior.		subdirectories. Failure to observe this rule can lead to unexpected behavior.
	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|IMAGES}},		{{TAG\|IMAGES}},
	{{TAG\|LTEMPER}}		{{TAG\|LTEMPER}}

Kresse: Update to describe most recent update for NTEMPER

2022-04-05T07:56:22Z

Update to describe most recent update for NTEMPER

← Older revision		Revision as of 07:56, 5 April 2022
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	{{TAGDEF\|NTEMPER\|[integer]\| 200}}		{{TAGDEF\|NTEMPER\|[integer]\| 200}}

	Description: {{TAG\|NTEMPER}} ~~specified~~ how often temperature swaps are attempted during parallel tempering. The flag must be used in combination with {{TAG\|IMAGES}} and {{TAG\|LTEMPER}}.		Description: {{TAG\|NTEMPER}} specifies how often temperature swaps are attempted during parallel tempering. The flag must be used in combination with {{TAG\|IMAGES}} and {{TAG\|LTEMPER}}.

	----		----
	{{TAG\|NTEMPER}} must be a positive integer. Swaps are attempted after {{TAG\|NTEMPER}} molecular dynamics steps.		{{TAG\|NTEMPER}} must be a positive integer. Swaps are on average attempted after {{TAG\|NTEMPER}} molecular dynamics steps.
			Specifically, a random number <math> r </math> between [0,1[ is drawn. The next temperature swaps are attempted after
			{{TAG\|NTEMPER}} <math> \times 2~ r -1 </math> steps. Obviously, for {{TAG\|NTEMPER}}=1 swaps are attempted at every MD step. In the present code version, temperature swaps are alternatively performed between images 1,2 and 3,4 and 5,6 etc. Upon the next swap attempts, the swaps are attempted between imaged 2,3 and 4,5 and 6,7 etc.
			This implies that many swaps are attempted at the same time.

			Furthermore, for {{TAG\|NTEMPER}}=0 no temperature swaps are attempted. This can be useful to perform many independent calculations in the directories 01, 02, 03, ... .

			A final note is in place. The tag {{TAG\|NTEMPER}} must be set in the {{TAG\|INCAR}} files of the subdirectories 01, 02, 03, and {{TAG\|NTEMPER}} must be identical in all
			subdirectories. Failure to observe this rule can lead to unexpected behavior.
	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|IMAGES}},		{{TAG\|IMAGES}},

Kresse: Created page with "{{TAGDEF|NTEMPER|[integer]| 200}} Description: {{TAG|NTEMPER}} specified how often temperature swaps are attempted during parallel tempering. The flag must be used in combina..."

2022-03-17T08:28:05Z

Created page with "{{TAGDEF|NTEMPER|[integer]| 200}} Description: {{TAG|NTEMPER}} specified how often temperature swaps are attempted during parallel tempering. The flag must be used in combina..."

New page

{{TAGDEF|NTEMPER|[integer]| 200}}

Description: {{TAG|NTEMPER}} specified how often temperature swaps are attempted during parallel tempering. The flag must be used in combination with {{TAG|IMAGES}} and {{TAG|LTEMPER}}.

----
{{TAG|NTEMPER}} must be a positive integer. Swaps are attempted after {{TAG|NTEMPER}} molecular dynamics steps.

== Related Tags and Sections ==
{{TAG|IMAGES}},
{{TAG|LTEMPER}}

{{sc|IMAGES|Examples|Examples that use this tag}}

== References ==
<references>
</references>
----

[[Category:INCAR]][[Category:Parallel Tempering]]