<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">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 class="h5"><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">shwetha.gummula@gmail.com</a> <mailto:<a href="mailto:shwetha.gummula@gmail.com">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>
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</blockquote></div><br>
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">shwetha.gummula@gmail.com</a><br>