NBLK - Revision history

Karsai at 14:47, 8 April 2022

2022-04-08T14:47:05Z

← Older revision		Revision as of 14:47, 8 April 2022
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	----		----

	[[Category:INCAR]][[Category:Performance]]		[[Category:INCAR tag]][[Category:Performance]]

Karsai at 10:28, 19 April 2019

2019-04-19T10:28:50Z

← Older revision		Revision as of 10:28, 19 April 2019
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	{{sc\|NBLK\|Examples\|Examples that use this tag}}		{{sc\|NBLK\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Performance]]		[[Category:INCAR]][[Category:Performance]]

Karsai at 11:03, 3 March 2019

2019-03-03T11:03:58Z

← Older revision		Revision as of 11:03, 3 March 2019
Line 25:		Line 25:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:~~Perfomance~~]]		[[Category:INCAR]][[Category:Performance]]

Karsai at 11:03, 3 March 2019

2019-03-03T11:03:40Z

← Older revision		Revision as of 11:03, 3 March 2019
Line 25:		Line 25:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]][[Category:Perfomance]]

Karsai at 10:41, 20 March 2017

2017-03-20T10:41:11Z

← Older revision		Revision as of 10:41, 20 March 2017
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	ZGEMM is the matrix <math>\times</math> matrix multiplication command of the BLAS package. The task performed by this call is indicated by the comment line written above the ZGEMM call. Generally {{TAG\|NBLK}}=16 or 32 is large enough for super-scalar machines. A large value might be necessary on vector machines for optimal performance ({{TAG\|NBLK}}=128).		ZGEMM is the matrix <math>\times</math> matrix multiplication command of the BLAS package. The task performed by this call is indicated by the comment line written above the ZGEMM call. Generally {{TAG\|NBLK}}=16 or 32 is large enough for super-scalar machines. A large value might be necessary on vector machines for optimal performance ({{TAG\|NBLK}}=128).

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

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

Karsai at 15:56, 16 January 2017

2017-01-16T15:56:09Z

← Older revision		Revision as of 15:56, 16 January 2017
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	CBLOCK(M,N1)=C(M+IBLOCK,N1)		CBLOCK(M,N1)=C(M+IBLOCK,N1)
	C(M+IBLOCK,N1)=0		C(M+IBLOCK,N1)=0
	200 CONTINUE		200 CONTINUE
	C C(IBLOCK+I,N)=SUM_(J,K) CH(I,K) CBLOCK(K,N)		C C(IBLOCK+I,N)=SUM_(J,K) CH(I,K) CBLOCK(K,N)
	CALL ZGEMM ('N', 'N', ILEN, N, N, (1.,0.), CBLOCK, NBLK, CH, N,		CALL ZGEMM ('N', 'N', ILEN, N, N, (1.,0.), CBLOCK, NBLK, CH, N,
	& (1.,0.), C(IBLOCK+1,1), NDIM)		& (1.,0.), C(IBLOCK+1,1), NDIM)
	100 CONTINUE		100 CONTINUE

	ZGEMM is the matrix <math>\times</math> matrix multiplication command of the BLAS package. The task performed by this call is indicated by the comment line written above the ZGEMM call. Generally {{TAG\|NBLK}}=16 or 32 is large enough for super-scalar machines. A large value might be necessary on vector machines for optimal performance ({{TAG\|NBLK}}=128).		ZGEMM is the matrix <math>\times</math> matrix multiplication command of the BLAS package. The task performed by this call is indicated by the comment line written above the ZGEMM call. Generally {{TAG\|NBLK}}=16 or 32 is large enough for super-scalar machines. A large value might be necessary on vector machines for optimal performance ({{TAG\|NBLK}}=128).

Karsai: Created page with "{{TAGDEF|NBLK|[integer]}} {{DEF|NBLK|-1|VASP.4.6|256|in VASP.5.2, if dfast}} Description: {{TAG|NBLK}} determines the blocking factor in many BLAS level 3 routines. ---- In..."

2017-01-16T15:55:40Z

Created page with "{{TAGDEF|NBLK|[integer]}} {{DEF|NBLK|-1|VASP.4.6|256|in VASP.5.2, if dfast}} Description: {{TAG|NBLK}} determines the blocking factor in many BLAS level 3 routines. ---- In..."

New page

{{TAGDEF|NBLK|[integer]}}
{{DEF|NBLK|-1|VASP.4.6|256|in VASP.5.2, if dfast}}

Description: {{TAG|NBLK}} determines the blocking factor in many BLAS level 3 routines.

----

In some cases, VASP has to perform a unitary transformation of the current orbitals. This is done using a work array CBLOCK and the following FORTRAN code:
DO 100 IBLOCK=0,NPL-1,NBLK
ILEN=MIN(NBLK,NPL-IBLOCK)
DO 200 N1=1,N
DO 200 M=1,ILEN
CBLOCK(M,N1)=C(M+IBLOCK,N1)
C(M+IBLOCK,N1)=0
200 CONTINUE
C C(IBLOCK+I,N)=SUM_(J,K) CH(I,K) CBLOCK(K,N)
CALL ZGEMM ('N', 'N', ILEN, N, N, (1.,0.), CBLOCK, NBLK, CH, N,
& (1.,0.), C(IBLOCK+1,1), NDIM)
100 CONTINUE

ZGEMM is the matrix <math>\times</math> matrix multiplication command of the BLAS package. The task performed by this call is indicated by the comment line written above the ZGEMM call. Generally {{TAG|NBLK}}=16 or 32 is large enough for super-scalar machines. A large value might be necessary on vector machines for optimal performance ({{TAG|NBLK}}=128).

----
[[The_VASP_Manual|Contents]]

[[Category:INCAR]]