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Dear all,<br>
<br>
We are planning to buy a new machine to run large CPMD calculations. Therefore
some benchmarks are done for us at the benchmark center of IBM in Montpellier.
They have run some examples of our input files and encounterd strange error
messages. The output file is attached. Has somebody encountered analogous
things? Maybe it has something to do with the 64 bit version of the code.<br>
<br>
Has somebody have good experiences or suggestions running CPMD jobs on 64
bit machines. The available budget is around 100000 Euros. <br>
<br>
Thanks<br>
<br>
Veronique<br>
<br>
-------- Original Message --------
<table cellpadding="0" cellspacing="0" border="0">
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<th valign="baseline" align="right" nowrap="nowrap">Subject: </th>
<td>[Fwd: Re: Benchmark IBM pSeries]</td>
</tr>
<tr>
<th valign="baseline" align="right" nowrap="nowrap">Date: </th>
<td>Wed, 27 Aug 2003 10:06:37 +0200</td>
</tr>
<tr>
<th valign="baseline" align="right" nowrap="nowrap">From: </th>
<td>"Colin Dumontier" <a class="moz-txt-link-rfc2396E" href="mailto:cdumontier@fr.ibm.com"><cdumontier@fr.ibm.com></a></td>
</tr>
<tr>
<th valign="baseline" align="right" nowrap="nowrap">To: </th>
<td><a class="moz-txt-link-abbreviated" href="mailto:veronique.vanspeybroeck@ugent.be">veronique.vanspeybroeck@ugent.be</a></td>
</tr>
<tr>
<th valign="baseline" align="right" nowrap="nowrap">CC: </th>
<td>"Eric Michel" <a class="moz-txt-link-rfc2396E" href="mailto:EMICHEL@fr.ibm.com"><EMICHEL@fr.ibm.com></a>, "Sophie Vilarem" <a class="moz-txt-link-rfc2396E" href="mailto:Sophie.Vilarem@fr.ibm.com"><Sophie.Vilarem@fr.ibm.com></a>,
Gerd_Vanmechelen/Belgium/IBM%IBMFR <a class="moz-txt-link-rfc2396E" href="mailto:Gerd_Vanmechelen/Belgium/IBM@fr.ibm.com"><Gerd_Vanmechelen/Belgium/IBM@fr.ibm.com></a></td>
</tr>
</tbody>
</table>
<br>
<br>
<pre>Dear Veronique,
We are having difficulties running the RUG input decks for CPMD.
We used the provided uspp generation program to create the following atoms
files, and moved them to the run directory, where the CPMD input decks
reside :
-rw-r--r-- 1 rug staff 35916 Aug 26 17:24 001-H-ca--bm.uspp
-rw-r--r-- 1 rug staff 98088 Aug 26 17:26 006-C-ca--bm.uspp
-rw-r--r-- 1 rug staff 99432 Aug 26 17:27 007-N-ca--bm.uspp
-rw-r--r-- 1 rug staff 100776 Aug 26 17:26 008-O-ca--bm.uspp
-rw-r--r-- 1 rug staff 109704 Aug 26 17:27 015-P-ca--vgrp.uspp
-rw-r--r-- 1 rug staff 210612 Aug 26 17:28 019-K-ca-sp-vgrp.uspp
-rw-r--r-- 1 rug staff 232196 Aug 26 17:28
045-Rh-gpw-n-campos.uspp
After succesfully configuring and compiling the MPI code for an IBM 64bit
platform, we submitted the Rh.wf.inp input deck (wavefunction
optimization).
The job crashed after several hours, and didn't generate a RESTART file
that I assume would have been used for the Rh.damp.inp submission.
Here is the log file :
(See attached file: Rh.wf.out)
Are we doing something wrong here ?
Thanks a lot.
Best regards.
__________________________________________
Colin DUMONTIER (<a class="moz-txt-link-abbreviated" href="mailto:cdumontier@fr.ibm.com">cdumontier@fr.ibm.com</a>)
IBM Scientific & Technical Computing EMEA
ATS - P.S.S.C / Dpt 1459 / Montpellier FRANCE
Tel: +33 4 67 34 42 37 Fax: +33 4 67 34 64 77
<a class="moz-txt-link-freetext" href="http://w3.pssc.mop.ibm.com">http://w3.pssc.mop.ibm.com</a>
----- Forwarded by Colin Dumontier/France/IBM on 27-08-03 10:03 -----
Eric Michel
To: Colin Dumontier/France/IBM@IBMFR
27-08-03 10:04 cc:
From: Eric Michel/France/IBM@IBMFR
Subject: [Fwd: Re: Benchmark IBM pSeries]
Eric Michel
IBM Scientific & Technical Computing EMEA
ATS-P.S.S.C/ Monptellier FRANCE
<a class="moz-txt-link-abbreviated" href="mailto:emichel@fr.ibm.com">emichel@fr.ibm.com</a> - +33-467344731
----- Forwarded by Eric Michel/France/IBM on 27-08-03 10:04 -----
Veronique Van
Speybroeck To: Gerd Vanmechelen/Belgium/IBM@IBMBE, Eric Michel/France/IBM@IBMFR
<veronique .vanspeybroec="" cc="" k@ugent.be=""> Subject: [Fwd: Re: Benchmark IBM pSeries]
25-08-03 12:07
Dear Gerd, Eric Michel,
concerning the benchmarks following arrangements were made.
We have set up an http server : moldyn10.ugent.be
<a class="moz-txt-link-freetext" href="http://moldyn10.ugent.be">http://moldyn10.ugent.be</a>
there you can find three links refering to the CPMD code the code for the
pseudopotentials and the input files.
To compile the CPMD code, you must go to the directory SOURCE en let run
the file Configure with the correct option . More details are given in the
file itself.
Bv. Configure IBM-SP4-64 > Makefile.
then the code can be compiled using the standard make commandos.
To run the CPMD code one also needs pseudopotential files, which have a
binary format and thus have to be generated on the machine the benchmarks
are run. To compile this code you go to the directory source and again run
the makefile.
I will give more details about how the input files have to be run once you
give me a sign that you compiled the codes succesfully.
Best regards, thanks in advance
veronique
-------- Original Message --------
Subject: Re: Benchmark IBM pSeries
Date: Mon, 25 Aug 2003 10:22:03 +0200
From: Veronique Van Speybroeck <veronique
.vanspeybroeck@ugent.be="">
To: Gerd Vanmechelen <gerd_vanmechelen @be.ibm.com="">, <a class="moz-txt-link-abbreviated" href="mailto:emichel@fr.ibm.com">emichel@fr.ibm.com</a>
References: <OFBC1911E6
.e58e632b-onc1256d89.004fd0ee-c1256d89.0050a836@be.ibm.com="">
Beste Gerd,
we zullen de code beschikbaar stellen via een http server nl. de
moldyn10.ugent.be:
<a class="moz-txt-link-freetext" href="http://moldyn10.ugent.be">http://moldyn10.ugent.be</a>
Dit zal vanmiddag beschikbaar zijn. Gezien de codes normaal niet mogen
gedistribueerd worden zullen wij vanavond de site weer dicht zetten.
Hopelijk kunnen jullie de code afhalen deze middag.
Het betreft twee tar files :
cpmdv37_1.tar : Dit is de CPMD code waarvan de benchmarks moeten gelopen
worden. Om te compileren ga naar de directory SOURCE. Daar staat een
file Configure . Daar kan je een makefile aan maken voor het programma
te compileren. Bv. Configure IBM-SP4-64 > Makefile.
Een je dat hebt kan je de code compileren.
en uspp-734-3.tgz : Dit is een programma op pseudopotentiaalfiles aan
te maken die nodig zijn om het voorgaande programma te laten lopen.
Eens het untard is ga je naar de directory Source en compileer je het
programma.
De inputfiles die we wensen te laten lopen zullen ook op de site staan.
Eens jullie de code goed afgehaald hebben, kan je mij een seintje geven
en dan geef ik verdere instructies over wat precies moet gebeuren om de
code te doen draaien.
Alvast bedankt
veronique
PS : Als je liever hebt dat ik deze mail in het engels opmaak voor Eric
Michel geef dan een seintje
Gerd Vanmechelen wrote:
>Véronique,
>
>Zoals besproken zullen onze Scientific & Technical computing
>specialisten in Montpellier jullie fortran programmas testen.
>
>Kan je een FTP account aanmaken ?
>
>De persoon die de code zal downloaden is Eric Michel (<a class="moz-txt-link-abbreviated" href="mailto:EMICHEL@fr.ibm.com">EMICHEL@fr.ibm.com</a>)
>
>Ter info : <a class="moz-txt-link-freetext" href="http://www-1.ibm.com/servers/eserver/briefingcenter/mbc/">http://www-1.ibm.com/servers/eserver/briefingcenter/mbc/</a>
>
>Als je nog opmerkingen hebt bij de manier waarop de testen moeten verlopen
>kan je deze per mail bezorgen, met Eric in copie.
>
>
>Regards
>
>Gerd Vanmechelen, Sales Specialist
>IBM Belgium / Luxembourg Systems Sales
>Tel : 0032-2-2253569 Fax : 0032-2-2252368
>E-mail : <a class="moz-txt-link-abbreviated" href="mailto:Gerd_Vanmechelen@be.ibm.com">Gerd_Vanmechelen@be.ibm.com</a>
>
>
>
>
--
ÐÏࡱá
--
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</OFBC1911E6></gerd_vanmechelen></veronique></veronique></pre>
<br>
<pre class="moz-signature" cols="$mailwrapcol">--
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