Hi, Oleg,<div>Thanks for you advice.</div><div><br></div><div><br></div><div>Yundi</div><div><br></div><div><br><div class="gmail_quote">On Thu, Jun 27, 2013 at 8:08 PM, Yundi Quan <span dir="ltr"><<a href="mailto:yquan@ucdavis.edu" target="_blank">yquan@ucdavis.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br><br><div class="gmail_quote"><div class="im">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Oleg Rubel</b> <span dir="ltr"><<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span><br>
Date: Thu, Jun 27, 2013 at 7:46 PM<br>Subject: Re: [Wien] scratch folder in k-point parallel calculation<br></div>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
<br><br>If you are talking about a mixed (MPI & k-parallel) job, there are suggestions in FAQs: <a href="http://www.wien2k.at/reg_user/faq/pbs.html" target="_blank">http://www.wien2k.at/reg_user/<u></u>faq/pbs.html</a><br>
<br>
I use SGE scheduler and the following parallel_options file:<br>
<br>
setenv USE_REMOTE 0<br>
setenv MPI_REMOTE 0<br>
setenv WIEN_GRANULARITY 1<br>
setenv WIEN_MPIRUN "mpiexec -machinefile _HOSTS_ -n _NP_ _EXEC_"<br>
<br>
Eventually, it works with the local SCRATCH directory. I can share a submission script for the mixed MPI+k parallel job, if needed.<br>
<br>
Oleg<div><br>
<br>
<br>
On 13-06-27 4:46 PM, Yundi Quan wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>
I forgot to add that after lapw2, all the output files should be written<br>
to a shared folder (not to scratch folder of each node) so that sumpara<br>
-p could access all the output files. In the version that I'm using<br>
(11.0), it seems that lapw1 is not executed locally.<br>
<br>
<br>
Yundi<div class="im"><br>
<br>
On Thu, Jun 27, 2013 at 1:37 PM, Yundi Quan <<a href="mailto:yquan@ucdavis.edu" target="_blank">yquan@ucdavis.edu</a><br></div></div><div class="im"><div>
<mailto:<a href="mailto:yquan@ucdavis.edu" target="_blank">yquan@ucdavis.edu</a>>> wrote:<br>
<br>
<br>
<br>
---------- Forwarded message ----------<br></div></div><div class="im"><div>
From: *Stefaan Cottenier* <<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a><br>
<mailto:<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@<u></u>ugent.be</a>>><br>
Date: Thu, Jun 27, 2013 at 1:33 PM<br>
Subject: Re: [Wien] scratch folder in k-point parallel calculation<br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<u></u>at</a><br></div></div><div><div class="h5"><div><div>
<mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.<u></u>tuwien.ac.at</a>>><br>
<br>
<br>
<br>
I'm working on a cluster with many nodes. Each node has its own<br>
/scratch<br>
folder which cannot be accessed by other nodes. My own data<br>
folder is<br>
accessible to all nodes. When the WIEN2k scratch folder is set<br>
to './',<br>
everything works fine except that all the data write/read are<br>
done in my<br>
own data folder which slows down the system. When the WIEN2k scratch<br>
folder is set to '/scratch', then the scratch files such as<br>
case.vector_<br>
created on one node would not be visible to the other. This<br>
would not be<br>
a problem for lapw1 -p and lapw2 -p if each node sticks to certain k<br>
points and searches for scratch files related to these k-points. Is<br>
there a way of configuring WIEN2k to work in this manner?<br>
<br>
<br>
The k-point parallelization scheme works exactly in this way (mpi<br>
parallelization is different).<br>
<br>
STefaan<br>
<br>
<br></div></div></div></div>
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