[Wien] vec2old_lapw

[Tomohiko Tasaka]

Hi,

thanks for your sending a modified version of vec2old_lapw.
although I have not try it now, it seems to work well.
I'll try it tomorrow. if there is any problem, I'll get back to you.

With best regards,
Tomo

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
Peter Blaha
Sent: Tuesday, March 08, 2011 12:52 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] vec2old_lapw

Try the attached version of vec2old_lapw, which is from the next release.

Make sure you execute      x lapw2 -p -qtl
on the same machines and you have again defined the SCRATCH variable.


Am 07.03.2011 15:49, schrieb Tomohiko Tasaka:
> Hi,
>
> thanks for your reply. this fail's occurred in non iterative calculation.
> Umm, I think that vec2old within "lapw2 -p -qtl" always fails in the 
> system which has a local scratch setting(i.e. the value of SCRATCH is 
> not "./"). because vec2old only copies the vector files into the (same) scratch directory of each client
node...
>
> * here is a invoking part of vec2old in lapw2para script:
> 420 qtl:
> 421 echo "calculating QTL's from parallel vectors"
> 422 vec2old_lapw -p -local -$updn
> 423 $exe $def.def $maxproc
> 424 rm $tmp*>&/dev/null
> 425 rm .lapw2${cmplx}para.$$.`hostname`>&/dev/null
> 426 echo "DONE">.lapw2para
> 427 exit 0
>
> is there anyone who ran into the same problem?
>
> Thanks again, with best regards,
> Tomo
>
>
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at 
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Laurence 
> Marks
> Sent: Monday, March 07, 2011 10:31 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] vec2old_lapw
>
> The vec2old_lapw script is used in a number of places in afm and 
> iterative calculations. If you want a special version just for a qtl 
> calculation I suggest that you change it to vec2old_mine and add an 
> extry in x_lapw, while retaining the original.
>
> I may have misunderstood -- does vec2old fail in a normal iterative 
> calculation (e.g. -it or -noHinv)?
>
> 2011/3/7 Tomohiko Tasaka<tasaka at affinity-science.com>:
>> Dear All,
>>
>> when executing "x lapw2 -qtl -p" calculation on PC cluster 
>> system(with local SCRATCH), I encounter the following error:
>>
>> Error in LAPW2
>>   'l2main' - error reading parallel vectors
>>
>> then, I found that it's because that vec2old_lapw script fails to 
>> copy the vector files of other machines. to deal with this problem, I 
>> modified vec2old_lapw as below(you can find attached):
>>
>> //-----------------------------------------------------------
>> $ diff vec2old_lapw vec2old_lapw.orig
>> 9d8
>> <  set remotecopy = rcp
>> 12d10
>> <  set exechost=`hostname -f`
>> 84c82
>> <            set status=`$remote $machines[$i] "cd $PWD;$remotecopy $SCRATCH/$file.vector${updn}_$i
>> ${exechost}:${SCRATCH}/$file.vector${updn}_$i"`
>> ---
>>>            set status=`$remote $machines[$i] "cd $PWD;cp 
>>> $SCRATCH/$file.vector${updn}_$i
>> $file.vector${updn}_$i"`
>> //-----------------------------------------------------------
>>
>> so, what do you think about this modification?
>> if there are any problems, incompatibilities, or better solutions, please advise.
>>
>> Thanks in advance for your time and consideration.
>>
>> With best regards,
>> Tomohiko
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------