<div dir="ltr">Thanks for all your kind suggestions and I think I will try the terminal command first instead of w2web with an "execution type".<div><br></div><div style> Best regards,</div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Wed, Mar 19, 2014 at 1:00 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Yes, it is possible to configure w2web with an "execution type" which you would have to program so that it communicates properly with your queuing system of your supercomputer.<br>
Some guidelines are explained in the UG and some rough templates are provided.<br>
<br>
However: I would NOT do this job.<br>
<br>
w2web is meant as a "beginners tool", in particular for setting up a calculation and for calculating some properties (DOS, bands, spectra), which otherwise would require a couple of proper steps, which are difficult for a novice user.<br>
<br>
The scf calculation, however is done by ONE very simple command (run_lapw or runsp_lapw) and can and probably should be done "by hand".<br>
<br>
On the faq page of <a href="http://www.wien2k.at" target="_blank">www.wien2k.at</a> there are some templates how one can setup a job for some queuing systems. Basically all those queuing systems are VERY similar, but may need some special adaptations according to the specific computer installation (setting of system variables, ...).<br>
<br>
The basic idea is that this script will create a .machines file on the fly, but of course you have to specify how many cores you want to use and how they should be divided into k-parallel and mpi-parallel modes.<br>
<br>
Please read for this the parallelization section in the UG.<br>
<br>
Then try to use one of the scripts at the faq page as template.<div><div class="h5"><br>
<br>
On 03/17/2014 06:16 PM, Minghao Zhang wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear WIEN2K users,<br>
<br>
We are now a new user of running WIEN2K package and are struggling with<br>
how to use w2web interface to make k points and mpi parallel running on<br>
the super computer not locally. Our super computer is based on SGE and<br>
job queue system.<br>
<br>
So first of all is it possible to make parallel running through w2web<br>
interface directly?<br>
<br>
Secondly, I checked the description on the user guide for this part, it<br>
said we need to make some execution type on the configuration tab. could<br>
any experienced user give us some hints about this point or even an<br>
example and description of how to use this execution type?<br>
<br>
And if I use w2web interface to direct do parallel running, do I need to<br>
create and edit a so called .machine file in the working folder?<br>
<br>
Look forward to your reply and Best regards,<br>
<br>
--<br>
Minghao, Zhang, Graduate Student.<br>
Department of NanoEngineering<br>
University of California, San Diego<br>
SME Building, room 242C<br>
9500 Gilman Drive<br>
La Jolla, CA 92093<br>
Cell: <a href="tel:858-956-9058" value="+18589569058" target="_blank">858-956-9058</a><br></div></div>
e-mail: <a href="mailto:miz016@eng.ucsd.edu" target="_blank">miz016@eng.ucsd.edu</a> <mailto:<a href="mailto:kjcarroll@ucsd.edu" target="_blank">kjcarroll@ucsd.edu</a>><div class=""><br>
Group website: <a href="http://ne.ucsd.edu/smeng/" target="_blank">http://ne.ucsd.edu/smeng/</a><br>
<br>
<br>
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<br>
-- <br>
<br>
P.Blaha<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Minghao, Zhang, Graduate Student.</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Department of NanoEngineering</span><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">University of California, San Diego</span><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
SME Building, room 242C </div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">9500 Gilman Drive</div><div style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<font color="#222222">La Jolla, CA 92093</font><br><font color="#222222">Cell: </font><a value="+15177493528">858-956-9</a>058<br>e-mail: <font color="#000000"><a href="mailto:kjcarroll@ucsd.edu" target="_blank"><font color="#000000">miz016@eng.ucsd.edu</font></a> </font></div>
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