The ABINIT Users Mailing List ( CLOSED )

["Josef W. Zwanziger" <jzwanzig@dal.ca>]

Dear Prof. Boulenc,

I've been running both serial and parallel abinit on a single processor
machine and a cluster composed of multiple dual processor boards.
Because the parallel version as I understand it uses a shared memory
scheme, your multiprocessor box would have to accommodate this. This
however appears to be the standard approach of Linux with SMP on a dual
processor board, so no problems there. For k-point parallelization I've
noted a speed-up factor of about 1.5-1.8 or so for running on two
processors sharing memory as opposed to a single processor. The hardware
in both our single processor and multiprocessor systems are 2.8 GHz
Intel Xeon processors. These are 32 bit, I have no experience with 64
bit. I think having a great deal of RAM available is a key to success.
In my single processor box I have 1 GB, in the cluster of dual
processors we have 2 GB and 4GB units. You really need this for big
calculations. I've been running the single processor with SuSE Linux
9.0, and the multiprocessor with RedHat Linux 9.0. I think they perform
the same. 

Hope this is of some help,

Josef W. Zwanziger             tel: (902) 494-1960
Professor of Chemistry and     fax: (902) 494-1867
  Canada Research Chair in     net: jzwanzig@dal.ca
  NMR Studies of Materials     web: http://jwz.chem.dal.ca
Dept. of Chemistry
Dalhousie University
Halifax, NS 
B3H 4J3 CANADA 

-----Original Message-----
From: pierre.boulenc@isen.fr [mailto:pierre.boulenc@isen.fr] 
Sent: September 3, 2004 11:19 AM
To: forum@abinit.org
Subject: [abinit-forum] Which workstation for abinis?


Dear ABINITers,

We plan to buy a new machine (not a cluster) to run abinis on big
supercells. We have several questions to optimize our choice:

- does abinis work with dual processors and does it benefit?

- does abinis work with 64 bit processors? is it worth using such
processors?

- which processor do you recommend?

- which is the best operating system to run abinis (with best
performance) ?

- do you have other important issues to recommend?

Thank you for your help!

Pierre Boulenc