[Wien] K-point parallel with MPI

[moshi uddin]

I have read it all about that in chapter 4.0 (K-point parallelization), but it 
seems like it is bit difficult for me to do since I am totally new about wien2k 
and parallelization. What I do understand is that first I need to do 
parallelization and then install it. Am I right??



________________________________
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Thu, June 9, 2011 10:18:30 PM
Subject: Re: [Wien] K-point parallel with MPI

What about reading the usersguide first ?

Am 09.06.2011 15:17, schrieb moshi uddin:
> Dear wien2k users,
> Could anyone please help to install k-point patallelization. I have 7 desktop 
>with i7 processor. Can anyone send me the steps that i need to follow, i am 
>using CentOS 5.5 for all
> the PCs.
> Anyone, please help us to install it.
> Thanks in advanced..
> regards,
> moshi
>-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>-
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Thu, June 9, 2011 6:50:24 PM
> *Subject:* Re: [Wien] K-point parallel with MPI
>
> We don't know what: "even though I have my .machines file set up correctly" 
>means ...
>
> Check $WIENROOT/parallel_options. You should have zeros for
>
> USE_REMOTE 1 or 0 is "active" for k-point parallelization only (not your case)
> you will use ssh (or not) when using serial k-parallelization.
>
> MPI_REMOTE 1 or 0 is "active" for mpi-only or mixed mpi + k-point 
>parallelization.
> for MPI_REMOTE=1 you would ssh to the nodes and then span an mpi job there,
> MPI_REMOTE=0 should start the mpijob on the "master-node" and use the 
>corresponding machines file
> to know where the jobs are actually running.
>
> In lapw1para there is clearly a "background" symbol & in the corresponding 
>lines:
>
> if ($mpiremote == 1) then
> set remotemachine = `head -1 .machine$p`
> ($remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]") 
>>>.time1_$loop &
> else
> (cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]) >>.time1_$loop & <--------
> endif
>
> so it should start all k-point lapw1mpi jobs in parallel (with a delay of 1 
>second or so).
>
> Maybe your mpi does not support running of 2 mpi-jobs at the same time and 
>blocks the second?
> Try it out with k-parallel only and USE_REMOTE=0
>
> Am 09.06.2011 11:55, schrieb David Tompsett:
>  > Dear All,
>  >
>  > I have a general question about installing Wien2k 11 without being able to 
>use remote passwordless ssh.
>  >
>  > In the installation that I have my sysadmin chose "yes" to the shared memory 
>question in siteconfig. I then have attempted running mixed k-parallel/MPI jobs. 
>What I have found
>  > happens is that the mpirun calls for each group of k-points are issued 
>sequentially rather than in parallel, even though I have my .machines file set 
>up correctly.
>  >
>  > Can anyone advise me as to how I can alter my installation setup so that the 
>MPI calls for each k-point group will be called at the same time?
>  >
>  > Many thanks,
>  > David Tompsett.
>  >
>  >
>  >
>  > _______________________________________________
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>
> --
>
> 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 <mailto:blaha at theochem.tuwien.ac.at>WWW: 
>http://info.tuwien.ac.at/theochem/
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-- 

                                       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/
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