Dear Prof. Peter Blaha and Wien2k users,<br> Thank you very much for the reply. We will try to do this.<br> Thanking you<br>Regards<br>G.Shwetha<br><a href="mailto:shwetha.gummula@gmail.com">shwetha.gummula@gmail.com</a> <br>
<br><div class="gmail_quote">On Fri, Mar 9, 2012 at 12:58 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
You already got the answer previously:<br>
<br>
The line:<div class="im"><br>
echo $WIENROOT run_lapw -p -NI -ec .0000001 -I<br></div>
does not execute anything.<br>
<br>
Try out such a line in a terminal window.<br>
<br>
If you want to use a "supercomputer", you need to learn some basic Linux.<br>
<br>
Who wrote the nice script ? He should be able to teach you the meaning<br>
of each line.<br>
<br>
Am 09.03.2012 05:44, schrieb shwetha gummula:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="im">
Dear Prof. Peter Blaha and Wien2k users,<br>
<br>
We are trying to submit k-point parallelization jobs to HPC through script file (qsub case.sh). It is showing job ID but it is not running (not showing any error). This<br>
mail I posted to wien2k user list earlier also but I didn't solved the problem yet. Please can any one help me regarding this. We are using WIEN2k 11.1 on Red Hat 5.6 version in<br>
our HPC. We have Intel 10 version Fortran compiler in our machine. Here I am attaching the script file.<br>
<br>
Thanking you<br>
<br>
Regards<br>
G.Shwetha<br>
</div><a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.com</a> <mailto:<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.<u></u>com</a>><br>
<br>
<br>
<br>
<br>
On Tue, Mar 6, 2012 at 9:33 PM, shwetha gummula <<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.com</a> <mailto:<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.<u></u>com</a>>> wrote:<div>
<div></div><div class="h5"><br>
<br>
<br>
<br>
On Tue, Mar 6, 2012 at 8:01 PM, pascal boulet <<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a> <mailto:<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-<u></u>amu.fr</a>>> wrote:<br>
<br>
Dear G.Shwetha ,<br>
<br>
I might be wrong but the command in TiN.sh to submit the calculation<br>
looks wrong.<br>
My feeling is that you should substitute :<br>
$WIENROOT/run_lapw -p -NI -ec .0000001 -I<br>
for:<br>
echo $WIENROOT run_lapw -p -NI -ec .0000001 -I<br>
<br>
Best regards<br>
Pascal<br>
<br>
On 06/03/2012 10:27, shwetha gummula wrote:<br>
> Dear P.Blaha and Wien2k Users,<br>
><br>
> We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC.<br>
> We have Intel 10 version Fortran compiler in our machine. We are<br>
> trying to submit the job using the PBS Script file for k-point<br>
> parallelization. When we submitting the job using qsub case.sh, it is<br>
> giving the job ID but in the status it is not showing any job ID (when<br>
> we give the command qstat). It is creating the machine file but it is<br>
> not showing any error in the error file and output file (it is not<br>
> creating any other files). I just want to know whether the job is<br>
> running or not, or whether it is problem with my script file?<br>
> But when I submit with the command mode on the terminal like : giving<br>
> run_lapw -ec 0.00001 it is working and creating other files.<br>
> Please, Can any one help to solve this problem.<br>
> Here I'm attaching the script file.<br>
> Thanking You<br>
><br>
><br>
> G.Shwetha<br></div></div>
> <a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.com</a> <mailto:<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.<u></u>com</a>> <mailto:<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.<u></u>com</a> <mailto:<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.<u></u>com</a>>><br>
><br>
><br>
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<br>
--<br>
Pascal Boulet, PhD, computational chemist<br>
Aix-Marseille Université<br>
Laboratoire MADIREL<br>
Avenue Normandie-Niemen<br>
13397 Marseille Cedex 20<br>
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Dear Pascal and Wien2k users,<br>
Thank you for your reply. We already tried by substituting echo $WIENROOT run_lapw -p -NI -ec .0000001 by $WIENROOT/run_lapw -p -NI -ec .0000001 -I but no<br>
change we observed.<br>
Thanking you<br>
<br>
<br>
Regards<br>
G.Shwetha<br></div><div class="im">
<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.com</a> <mailto:<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.<u></u>com</a>><br>
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<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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