[Wien] K-point parallel with MPI

[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.
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
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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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