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<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">Dear Molpro Users,
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<br>
I am trying to use Molpro software on a High Power Computer.The cluster consists of a 4 node server system including 4 Intel® Server Board S2600JF, each node has 16 cores or computation nodes The type of version installed is Molpro.mpp and the following
scripted has been used for running molpro: <br>
<br>
<p class="MsoListParagraphCxSpFirst" style="margin-left:19.5pt">#!/bin/bash</p>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt">#BSUB -J mol</p>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">#<span style="">BSUB -n
</span>64<span style=""> </span></span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">#<span style="">BSUB -R "span[ptile=8]"</span></span></p>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt">#BSUB -e mol.err</p>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt">#BSUB -o mol.out</p>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt">ulimit -s unlimited</p>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt">cd<span style="">
</span>/home/nayla.elkork/</p>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt">/home/nayla.elkork/molproLinux/bin/molpro<span style="background-color:rgb(255,255,255)">
<span style="">-n 64/16:1</span></span> --node-helper-server -d /ho</p>
<p class="MsoListParagraphCxSpLast" style="margin-left:19.5pt">me/nayla.elkork/temp -v /home/nayla.elkork/BF-CI_Loup2-june11.com</p>
<p class="MsoListParagraphCxSpLast" style="margin-left:19.5pt"><br>
</p>
<br>
The problem we are facing is that Molpro is not running on the four nodes with this script- it seems to default to rsh even thought it should use ssh.<br>
If we use only 16 processes on one node ( with the following script), things work fine:<br>
<br>
<p class="MsoListParagraphCxSpFirst" style="margin-left:19.5pt">#!/bin/bash</p>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">#BSUB -J mol</span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">#<span style="">BSUB -n 16</span><span style="">
</span><span style=""> </span></span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">#<span style="">BSUB -R "span[ptile=16]"</span></span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">#BSUB -e e1.fix</span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">#BSUB -o o1.fix</span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">ulimit -s unlimited</span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">cd<span style="">
</span>/home/nayla.elkork/</span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpMiddle" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">/home/nayla.elkork/molproLinux/bin/molpro
<span style="">-n 16/16:1</span> --node-helper-server -d /ho</span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpLast" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">me/nayla.elkork/temp -v /home/nayla.elkork/BF-CI_Loup2-june11.com</span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpLast" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)"><br>
</span></p>
<span style="background-color:rgb(255,255,255)"></span>
<p class="MsoListParagraphCxSpLast" style="margin-left:19.5pt"><span style="background-color:rgb(255,255,255)">Can someone help please?</span></p>
<p class="MsoListParagraphCxSpLast" style="margin-left:19.5pt"><br>
</p>
<p class="MsoListParagraphCxSpLast" style="margin-left:19.5pt">Thank you,</p>
<p class="MsoListParagraphCxSpLast" style="margin-left:19.5pt"><br>
</p>
<p class="MsoListParagraphCxSpLast" style="margin-left:19.5pt">Nayla.<br>
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<p class="MsoListParagraph" style="text-indent:-.25in"><span style="font-size:9.0pt; line-height:115%">If
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<td style="WIDTH: 467px"><font style="FONT-SIZE: 9pt" color="#003366" face="Tahoma">
<p>Dr. Nayla El-Kork<br>
Assistant Professor, Applied Mathematics and Sciences (Sharjah Campus)<br>
<img border="0" hspace="0" alt="" src="cid:logo1f120bd"><br>
Khalifa University of Science, Technology & Research (KUSTAR)<br>
P.O. Box: 573, Sharjah, UAE<br>
T : +971-(0)6-5978828<br>
F : +971-(0)6-5611789<br>
E : <a href="mailto:nayla.elkork@kustar.ac.ae">nayla.elkork@kustar.ac.ae</a></font></p>
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