[CPMD-list] SCRATCH ARRAY TOO SMALL in geometry optimization

[Juerg Hutter]

Hi

this bug was reported before and fixed almost two years ago.
You should update to the latest version, where many more
bugs have been fixed and new functionality included.

If for some reason you want to stay with the outdated version
here is the bug fix for file rgdiis.F

30c30,32
<       IF(IDIIS.GT.MGDIIS) IDIIS=MGDIIS
---
>       IF(IDIIS.GT.MGDIIS) THEN
>         IDIIS=MGDIIS
>       ENDIF
50c52
<       CALL TEST_SCR('RGDIIS','NODIM*NODIM+7*NODIM+MGDIIS+10*NODIM',
---
>       CALL TEST_SCR('RGDIIS','NODIM*NODIM+NODIM*MGDIIS+7*NODIM+MGDIIS',
149,150c151,156
<       LRGDIIS=NODIM*NODIM+7*NODIM+MGDIIS+10*NODIM
<       TAG   ='NODIM*NODIM+7*NODIM+MGDIIS+10*NODIM'
---
>       LRGDIIS=MAX(
>      &     NODIM*NODIM
>      &     +NODIM*MGDIIS
>      &     +7*NODIM+MGDIIS,
>      &     10*NODIM)
>       TAG   ='NODIM*NODIM+NODIM*MGDIIS+...'


regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 11 Nov 2004, Henning Heiberg-Andersen wrote:

>
> Dear CPMD users,
>
> During a geometry optimization with CPMD, version 3.7, I get the
> following message:
>
> PROGRAM STOPS IN SUBROUTINE RGDIIS| SCRATCH ARRAY TOO SMALL [PROC=  0]
>
> What is the way out of this?
>
> Best regards,
> Henning Heiberg-Andersen
>
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>