[Wien] wien in parallel

[Torsten Andersen]

Dear Travis,

yes, there are experiences with MPI, but for all situations where you 
have more than one k-point, MPI is pointless and slower than doing the 
parallelization via the shellscripts run[sp]_lapw. Just because it is a 
"nice" feature from a system administrators point of view (to justify 
expenses, etc.), it is not necessarily what one wants...

Maybe someone else (with experience in MPI) can supplement this comment?

Best regards,
Torsten Andersen.

Travis Sefzik wrote:
> Dr. Andersen,
> 
> I will certainly try what you have suggested, thank you very much.
> 
> My system administrators have requested that I make an inquiry as to 
> whether any WIEN users have experience using mpiexec for parallel 
> processing with the program.  I've searched the mail list archives and 
> have not found much (just a few references).
> 
> 
> Thanks!
> -travis
> 
> 
> 
> 
> On Oct 12, 2004, at 3:11 AM, Torsten Andersen wrote:
> 
>> Dear Travis,
>>
>> well, if maui/pbs has the possibility of setting an environment 
>> variable or special file [like SGE (sun grid engine)], you can build a 
>> csh-script that takes care of generating a new .machines every time (I 
>> have to, due to time constraints in the queues, to submit a job for 
>> every cycle in the SCF). My .machines part of the jobs look like this, 
>> since we have the list of machines in $TMPDIR/machines:
>>
>> ---
>> # Build the Wien2k ".machines" file - this should be rebuilt every time
>> # The allocated CPU's are listed in $TMPDIR/machines
>> if (-e .machines) rm -f .machines
>> echo "granularity:1" > .machines
>> echo "extrafine:1" >> .machines
>> sed 's/aix/1:aix/g' $TMPDIR/machines >> .machines
>> ---
>>
>> Ask your system administrator where you can find the list of allocated 
>> CPU's...
>>
>> Best regards,
>> Torsten Andersen.
>>
>>
>> Travis Sefzik wrote:
>>
>>> i am getting prepared to setup wien to run in parallel
>>> has anybody experience setting up the .machines file in conjunction 
>>> with maui/pbs (i am running calculations on a campus supercomputer 
>>> and have to deal with these schedulers)
>>> i am fine with setting up the .machines file, however i am not quite 
>>> sure how this can easily be performed within a system setup with 
>>> maui/pbs
>>> thanks much,
>>> travis
>>> ---
>>> Travis Sefzik
>>> Grandinetti Group
>>> Chemistry Department
>>> The Ohio State University
>>> 100 W. 18th Ave.
>>> Columbus, OH 43210
>>> phone: (614) 292-8064
>>> fax: (614) 292-0559
>>> email: tsefzik at chemistry.ohio-state.edu
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>> -- 
>> Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
>> AG Hübner, Department of Physics, Kaiserslautern University
>> http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
>> New on TA-web: Phys. Rev. A on spin and diamagnetism (26pp)
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
> ---
> Travis Sefzik
> Grandinetti Group
> Chemistry Department
> The Ohio State University
> 100 W. 18th Ave.
> Columbus, OH 43210
> 
> phone: (614) 292-8064
> fax: (614) 292-0559
> email: tsefzik at chemistry.ohio-state.edu
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
New on TA-web: Phys. Rev. A on spin and diamagnetism (26pp)