I don't know the details of the Molpro GA build off the top of my head, but you should be building GA with TCGMSG-MPI and not the native TCP implementation of TCGMSG. There are a myriad of reasons why TCGMSG-MPI is better and no reason it is worse.<div>
<br></div><div>Jeff<br><br><div class="gmail_quote">On Mon, Oct 7, 2013 at 4:09 AM, Manhui Wang <span dir="ltr"><<a href="mailto:wangm9@cardiff.ac.uk" target="_blank">wangm9@cardiff.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
Dear Nayla,<br>
<br>
<div>On 04/10/13 20:59, Nayla El-Kork wrote:<br>
</div>
<blockquote type="cite">
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<div style="font-size:16px;font-family:Times New Roman"> <br>
<div>
<div style="direction:ltr;font-size:10pt;font-family:Tahoma">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 style="margin-left:19.5pt">#!/bin/bash</p>
<p style="margin-left:19.5pt">#BSUB -J mol</p>
<p style="margin-left:19.5pt"><span style>#<span>BSUB -n </span>64<span>
</span></span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>#<span>BSUB -R "span[ptile=8]"</span></span></p>
<p style="margin-left:19.5pt">#BSUB -e mol.err</p>
<p style="margin-left:19.5pt">#BSUB -o mol.out</p>
<p style="margin-left:19.5pt">ulimit -s unlimited</p>
<p style="margin-left:19.5pt">cd<span> </span>/home/nayla.elkork/</p>
<p style="margin-left:19.5pt">/home/nayla.elkork/molproLinux/bin/molpro<span style> <span>-n 64/16:1</span></span>
--node-helper-server -d /ho</p>
<p style="margin-left:19.5pt">me/nayla.elkork/temp -v
/home/nayla.elkork/BF-CI_Loup2-june11.com</p>
<p 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>
</div>
</div>
</div>
</div>
</div>
</div>
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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 type="cite">
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<div>
<div style="direction:ltr;font-size:10pt;font-family:Tahoma"> If we use only 16
processes on one node ( with the following script),
things work fine:<br>
<br>
<p style="margin-left:19.5pt">#!/bin/bash</p>
<p style="margin-left:19.5pt"><span style>#BSUB
-J mol</span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>#<span>BSUB -n 16</span><span>
</span><span> </span></span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>#<span>BSUB -R "span[ptile=16]"</span></span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>#BSUB
-e e1.fix</span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>#BSUB
-o o1.fix</span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>ulimit
-s unlimited</span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>cd<span> </span>/home/nayla.elkork/</span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>/home/nayla.elkork/molproLinux/bin/molpro
<span>-n 16/16:1</span>
--node-helper-server -d /ho</span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>me/nayla.elkork/temp
-v /home/nayla.elkork/BF-CI_Loup2-june11.com</span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style><br>
</span></p>
<span style></span>
<p style="margin-left:19.5pt"><span style>Can
someone help please?</span></p>
<p style="margin-left:19.5pt"><br>
</p>
<p style="margin-left:19.5pt">Thank you,</p>
<p style="margin-left:19.5pt"><br>
</p>
<p style="margin-left:19.5pt">Nayla.<br>
</p>
<span style="font-size:9.0pt;line-height:115%"><span><span> </span></span></span><span dir="LTR"></span><span style="font-size:9.0pt;line-height:115%"><br>
</span>
<p><br>
<span style="font-size:9.0pt;line-height:115%"></span></p>
<p><span style="font-size:9.0pt;line-height:115%">If <br>
</span></p>
<br>
</div>
</div>
</div>
</div>
<br>
</div>
</div>
</div>
<table style="HEIGHT:106px;WIDTH:566px" border="0" cellpadding="0" cellspacing="0">
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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="" 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 href="mailto:nayla.elkork@kustar.ac.ae" target="_blank">nayla.elkork@kustar.ac.ae</a></font></p>
</td>
</tr>
</tbody>
</table>
<br>
<br>
<fieldset></fieldset>
<br>
<pre>_______________________________________________
Molpro-user mailing list
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<a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a></pre><span class="HOEnZb"><font color="#888888">
</font></span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
<pre cols="72">--
-----------
Manhui Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
</pre>
</font></span></div>
<br>_______________________________________________<br>
Molpro-user mailing list<br>
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<a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Jeff Hammond<br><a href="mailto:jeff.science@gmail.com" target="_blank">jeff.science@gmail.com</a>
</div>