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Dear Nayla,<br>
<br>
<div class="moz-cite-prefix">On 04/10/13 20:59, Nayla El-Kork wrote:<br>
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cite="mid:F3BA5E7173D9CC438FFA565503E342C512BE96@KU-SH-MBX01.kustar.ac.ae"
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<div style="direction:ltr; font-family:Tahoma;
color:#000000; font-size:10pt">Dear Molpro Users, <br>
<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>
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</blockquote>
Are you still using old Molpro built by GA with TCGMSG? If so, the
default<br>
connection across nodes is rsh. One can use ssh instead of rsh by<br>
changing environment variable TCGRSH, e.g.<br>
<br>
export TCGRSH=/usr/bin/ssh<br>
<br>
for bash shell.<br>
<br>
Or you can add the option --tcgssh in the command line (try
bin/molpro --help to see if option --tcgssh is available for your
installation first).<br>
<br>
<br>
<br>
Best wishes,<br>
Manhui
<blockquote
cite="mid:F3BA5E7173D9CC438FFA565503E342C512BE96@KU-SH-MBX01.kustar.ac.ae"
type="cite">
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<div style="font-family:Times New Roman; color:#000000;
font-size:16px">
<div>
<div style="direction:ltr; font-family:Tahoma;
color:#000000; font-size:10pt"> 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>
</p>
<span style="font-size:9.0pt; line-height:115%"><span
style=""><span style="font:7.0pt "Times New
Roman""> </span></span></span><span
dir="LTR"></span><span style="font-size:9.0pt;
line-height:115%"><br>
</span>
<p class="MsoListParagraph"
style="text-indent:-.25in"><br>
<span style="font-size:9.0pt; line-height:115%"></span></p>
<p class="MsoListParagraph"
style="text-indent:-.25in"><span
style="font-size:9.0pt; line-height:115%">If <br>
</span></p>
<br>
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<td style="WIDTH: 467px"><font style="FONT-SIZE: 9pt"
color="#003366" face="Tahoma"> </font>
<p><font style="FONT-SIZE: 9pt" color="#003366"
face="Tahoma">Dr. Nayla El-Kork<br>
Assistant Professor, Applied Mathematics and Sciences
(Sharjah Campus)<br>
<img alt=""
src="cid:part1.00040704.04070300@cardiff.ac.uk"
border="0" hspace="0"><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 moz-do-not-send="true"
href="mailto:nayla.elkork@kustar.ac.ae">nayla.elkork@kustar.ac.ae</a></font></p>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
-----------
Manhui Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
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