[Wien] Parallel Options File

[Ghosh SUDDHASATTWA]

Dear Dr.Blaha,
Thanks for the mail. My command in SGE is 
Qsub -pe kpoint (no. of processors: 16, 32, 64, 96) kpoint.sh

So, I use, for example 
Qsub -pe kpoint 96 kpoint.sh
Kpoint.sh is my job script file
Kpoint invokes the QMON parallel environment 

Thanks for the mail 
We have also put -p in the optimize.job

SG 


-----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: Thursday, August 04, 2011 8:09 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Parallel Options File

In terms of WIEN2k: yes..

However, looking at your script, I wonder who creates
$TMPDIR/machines.wien2k-kpoint
for you ??? Usually you would create the proper .machines file
"on the fly" within the job script (similar as in the job examples
on our web-site).
PS: Hoefully you have modified   optimize.job and put -p there ???


Am 04.08.2011 16:23, schrieb Ghosh SUDDHASATTWA:
> Dear Wien2k users,
>
> I have a trivial question on the parallel_options file. We have installed
Wien2k_10.1 and Wien2k_11.1 in two different clusters
>
> In the first case, the parallel_options file looks like
>
> setenv MPI_REMOTE 0
>
> setenv WIEN_GRANULARITY 1
>
> setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
>
> In the second case, the file looks like
>
> setenv USE_REMOTE 1
>
> setenv MPI_REMOTE 1
>
> setenv WIEN_GRANULARITY 1
>
> setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
>
> In the first case, we configured the parallel version using k-point
parallel technique. The job script file is
>
> #!/bin/bash
>
> #
>
> #$ -cwd
>
> #$ -j y
>
> #$ -S /bin/bash
>
> #$ -V
>
> # RJ: Script to run Wien2k-kpoint parallel job thru SGE
>
> # Use kpoint PE
>
> #hc=`cat $PE_HOSTFILE`
>
> #echo "-------------------------"
>
> #echo "Contents of $PE_HOSTFILE :"
>
> #echo $hc
>
> #echo "-------------------------"
>
> #echo "Hostname: "
>
> #hostname
>
> #echo "No. of Slots"
>
> #echo $NSLOTS
>
> echo "Wien2k Machine file TMPDIR/machines"
>
> mf=`cat $TMPDIR/machines.wien2k-kpoint`
>
> echo $mf
>
> cp $TMPDIR/machines.wien2k-kpoint .machines
>
> # RJ: command for kpoint parallel run
>
> optimize.job
>
> I want to know if the same k-point parallel configuration is possible in
the second case as well.
>
> Thanks
>
> Suddhasattwa
>
>
>
> _______________________________________________
> 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/
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