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 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 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>
<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.com</a><br>
<br>
<br>
<span style="color:rgb(51,51,255)"></span><span style="color:rgb(51,51,255)"></span><span style="color:rgb(51,51,255)"></span>
<br><br><div class="gmail_quote">On Tue, Mar 6, 2012 at 9:33 PM, shwetha gummula <span dir="ltr"><<a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.com</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">
<div><div></div><div><br><br><div class="gmail_quote">On Tue, Mar 6, 2012 at 8:01 PM, pascal boulet <span dir="ltr"><<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</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">
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>
<div><div></div><div><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.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>
France<br>
**********<br>
Tel. (+33) (0)413.55.18.10<br>
Fax. (+33) (0)413.55.18.50<br>
**********<br>
<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a><br>
**********<br>
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</blockquote></div><br></div></div>
Dear Pascal and Wien2k users,<br>
Thank you for your reply. We already tried by substituting <span style="color:rgb(0,0,153)">echo $WIENROOT run_lapw -p -NI -ec .0000001</span> by <span style="color:rgb(153,0,0)">$WIENROOT/run_lapw -p -NI -ec .0000001 -I </span>but no change we observed. <br>
Thanking you<br><br><br>Regards<br>G.Shwetha<br><a href="mailto:shwetha.gummula@gmail.com" target="_blank">shwetha.gummula@gmail.com</a><br>
</blockquote></div><br>