Fw: [CPMD-list] CPMD on BlueGene

[Alessandro Curioni]

Alessandro Curioni/Zurich/IBM
08/23/2005 09:31 AM

To
"Ivaylo Ivanov" <iivanov at vitae.cmm.upenn.edu>
cc

Subject
Re: [CPMD-list] CPMD on BlueGene





Dear Ivaylo,
 
   yes - CPMD has been succesfully ported to BG/L  - and will be 
distributed  in the next version (very soon).

   Please have a look at  
http://www.sc-conference.org/sc2004/schedule/pdfs/pap220.pdf or
    http://www3.interscience.wiley.com/cgi-bin/fulltext/110577400/PDFSTART
.

   In order to take advantage of the BG/L hardware - several modifications 
were required  - you
   can get  3.9.2  code running as is - but it will be ~4 times slower.

I am in contact with giri chukkapalli of USDC - he will get the beta 
version and install it there - so I suggest you contact him.


Best Regards
 

Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958




"Ivaylo Ivanov" <iivanov at vitae.cmm.upenn.edu> 
Sent by: cpmd-list-bounces at cpmd.org
08/23/2005 01:17 AM

To
cpmd-list at cpmd.org
cc

Subject
[CPMD-list] CPMD on BlueGene






Dear CPMD users,
I would like to find out if anyone has tried/succeeded in porting the CPMD
code  to the IBM BlueGene architecture. Please, let me know what are the
necessary changes in the code as it appears that simple recompilation with
new compiler options/Makefile doesn't work (The code compiles but then
produces segmentation faults). SDSC has installed a one rack BG machine
here and I would very much like to see if it is useful for CPMD. Before
trying to debug I wanted to get expert opinion and hence this message.
Thank you very much in advance.

Sincerely,
Ivaylo Ivanov

-- 
Ivaylo Ivanov
Center for Molecular Modeling | University of Pennsylvania
231 S.34 Street,              | Philadelphia,PA 19104-6323
tel: (215) 573 8697           | fax: (215) 573 6233
e-mail: iivanov at cmm.chem.upenn.edu
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