[Pw_forum] force calculation in 3.1 on IBM machine

Paolo Giannozzi giannozz at nest.sns.it
Fri Jun 23 12:33:46 CEST 2006

On Friday 23 June 2006 00:12, Sergey Lisenkov wrote:

>   I found that there is a problem with computing the forces during the
> relaxation (I got "segmentation fault" error). It happened on our IBM
> PowerPC cluster under Linux; compiler is xlf 9.1, xlc 7.0, ESSL, 
> pwscf 3.1 version (serial and parallel). For tests, I used the example 
> from example03 directory. Both input and output are attached.
>  BTW, if I recompile the code without optimization, this problem
> disappears. I do not believe that this is a compiler bug

well, I do (unless you have evidence of the opposite)

> because I have never had such problems (also with this test job)
> with pwscf versions <=3.0 

this doesn't qualify as evidence of the opposite

Paolo Giannozzi             e-mail:  p.giannozzi at sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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