[Wien] k-points parallelization

[stargmoon]

Dr. Marks,
 
 I am sure I substitute the correct "X" value. I checked lapw2_X.def, there is no case.klist_X is contained. Only case.kgen is included in lapw2_X.def. I tried to turn on debug=1 in lapw2para, the output to case.dayfile stays in "waiting for processes:", and waiting forever.
 
 Best regards,
 
 Stargmoon

"L. D. Marks" <L-marks at northwestern.edu> wrote: Assuming that you correctly substituted a value for "X", this is probably 
the problem. As is says, check in1 and kgen files (e.g. case.in1, 
case.klist_[1-...]). It may also help to go to lapw2para and change the 
line

set debug       = 0             # set verbosity of debugging output
to
set debug       = 2             # set verbosity of debugging output

and then run "x lapw2 -p" by itself.

On Fri, 14 Apr 2006, stargmoon wrote:

> Thanks a lot Dr.Marks. I had tried "lapw2 lapw2_X.def", however, I got the following message:
> 'FERMI' - number of k-points inconsistent when reading kgen
>  'FERMI' - check IN1 and KGEN files!
>
> Do I need other options to run "lapw2 lapw2_X.def"?
>
> Best regards,
>
> Stargmoon
>
> "L. D. Marks"  wrote: Run by hand the one that fails, e.g. "lapw2 lapw2_X.def" with the right X.
> This may help find the problem (and may not!).
>
> On Fri, 14 Apr 2006, stargmoon wrote:
>
>> Dear WIEN2k community,
>>
>> We have a distributed memory machine reconfigured recently, the queuing system is SGE. I did a test run with hexagonal TiS2 (3 atoms/ unit cell), if I use small k-mesh, everything is okay. If I change to big k-mesh, the program stops at lapw2 without any error message. Actually, from the queue, the job looks running, but it in fact stops at lapw2 because no more output from the first processor (all other processors finish without any problem) forever.
>>
>> This question has been bothering me a week. Please help me! Your reply will be highly appreciated!
>>
>> Best regards,
>>
>> Stargmoon
>>
>>
>>
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>
> Note: if you have an old email address for me, please note that "nwu" has
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> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2225 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
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Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------
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