[Pw_forum] ph.x v3.2 on NEC SX-8

wlyim at puccini.che.pitt.edu wlyim at puccini.che.pitt.edu
Thu Dec 28 23:00:41 CET 2006

Thanks for your suggestion. I will try one of the examples as soon as 

Current status: ifort-compiled pw.x and ph.x can complete the job
normally. However, the NEC executables pass a larger "nrxx" value, 22200
in NEC vs 20736 in Intel, given that nr1=24,nr2=24,nr3=36. So in NEC, some
zero "zeta" were passed to dmxc_spin subroutine which led to "divide by
zero" error at line 1192 in Modules/functionals.f90. Interestingly, pw.x
by sxcross compiler and ifort gave the same scf results, while ph.x in NEC
didn't work...

Any suggestion is welcome, e.g. compiler options, preprocessor flags...

Best regards,

On Thu, 28 Dec 2006, Axel Kohlmeyer wrote:

> On Wed, 27 Dec 2006 wlyim at puccini.che.pitt.edu wrote:
> WY> Dear Sir/Madam,
> WY> 
> WY> I compiled espresso-3.2 on NEC SX-8. The scf and nscf calculations can be 
> WY> completed successfully, but a problem was encountered when ph.x started, 
> WY> which seemed to be related to do dmxc_spin set startup. The error message 
> WY> is as follows.
> thanks for the report.
> can you please check whether you can reproduce this error
> with one of the examples shipped with the distribution.
> there are a number of reasons why this may happen. so it
> would be useful to reduce the number of unknowns (input and
> pseudopotetial files).
> thanks,
>     axel.

Dr. Wai-Leung Yim
Institut fuer Reine und Angewandte Chemie,
Theoretische Chemie,
Carl von Ossiezky Universtaet Oldenburg,
26129 Oldenburg,
Email: wlyim at puccini.che.pitt.edu             
Phone:	+49-441-798-3950 (office)              
	+49-441-798-5102 (home)                
Fax:	+49-441-798-3964                       

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