The SCRATCH line is fine. The backticks cause the shell to execute the command contained within them and load the output (a full path to a new temporary directory) into the environment variable.<div><br clear="all">--<br>Eamon McDermott<br>
M.Sc Student<br>Physics and Engineering Physics<br>University of Saskatchewan<br><a href="mailto:eamon.mcdermott@usask.ca" target="_blank">eamon.mcdermott@usask.ca</a><div>Office: +1-306-966-6380</div><div>Scheduling: <span style="border-collapse:collapse;font-family:arial,sans-serif;font-size:13px"><a href="http://doodle.com/eamon.mcdermott" style="color:rgb(42,93,176)" target="_blank">http://doodle.com/eamon.mcdermott</a></span></div>
<br>
<br><br><div class="gmail_quote">2012/3/9 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
In addition to changing the 'first' occurrence of<div class="im"><br>
<br>
<font color="#000099">echo $WIENROOT run_lapw -p -NI -ec .0000001 -I
</font><br>
<br></div>
to<div class="im"><br>
<br>
<font color="#000099">$WIENROOT/run_lapw -p -NI -ec .0000001 -I </font><br>
<br></div>
(or <font color="#000099">run_lapw -p -NI -ec .0000001 -I</font>)<br>
<br>
Also, check the line:<br>
<br>
<font color="#000099">export SCRATCH=`mktemp -d -p
/tmp/$USER/wien2k/`</font><br>
<br>
It might just need to be:<br>
<br>
<font color="#000099">export SCRATCH=`/tmp/$USER/wien2k/`</font><br>
<br>
because the following in the script might have problems with "mktemp
-d -p" in the SCRATCH variable:<br>
<br>
<font color="#000099">mkdir -p $SCRATCH</font><br>
<br>
and<br>
<br>
<font color="#000099">rm -rf $SCRATCH</font><div><div class="h5"><br>
<br>
On 3/9/2012 2:51 AM, shwetha gummula wrote:
<blockquote type="cite">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" target="_blank">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" target="_blank">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><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>
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.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.com</a>>>
wrote:
<div>
<div><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-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.com</a>>
<mailto:<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>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>
<mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>>
<div>
<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<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. <a href="tel:%28%2B33%29%20%280%29413.55.18.10" value="+33413551810" target="_blank">(+33) (0)413.55.18.10</a><br>
Fax. <a href="tel:%28%2B33%29%20%280%29413.55.18.50" value="+33413551850" target="_blank">(+33) (0)413.55.18.50</a><br>
**********<br>
</div>
<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-amu.fr</a>>
<div>
<br>
**********<br>
<a href="https://sites.google.com/a/univ-provence.fr/pb-comput-chem" target="_blank">https://sites.google.com/a/univ-provence.fr/pb-comput-chem</a><br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
*<br>
* Anglais<br>
* Français<br>
<br>
* Anglais<br>
* Français<br>
<br>
<a><javascript:void(0);></a><br>
_______________________________________________<br>
Wien mailing list<br>
</div>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>
<mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>>
<div>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
<br>
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> <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>
<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</div>
</blockquote>
<font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX:
<a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><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/theochem/</a><br>
--------------------------------------------------------------------------</font>
<div>
<div><br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</div>
</div>
</blockquote>
</div>
<br>
<br>
<fieldset></fieldset>
<br>
<pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</div></div></div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></blockquote></div><br></div>