From owner-chemistry@ccl.net Fri Feb 22 04:36:01 2013
From: "Sergio Manzetti sergio.manzetti^^gmx.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: Software for modeling vortexes
Message-Id: <-48290-130222043249-13168-isKrx7fh1VmCsSOlFYwKpA*server.ccl.net>
X-Original-From: "Sergio Manzetti" <sergio.manzetti]_[gmx.com>
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Date: Fri, 22 Feb 2013 10:28:26 +0100
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Sent to CCL by: "Sergio Manzetti" [sergio.manzetti]~[gmx.com]
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Dear CCLrs, does anyone have the knowledge of a software which can be used to model vortexes in k-space, for a variety of modelled or empirically determined crystal lattices?

Best wishes

Sergio

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<span style=3D'font-family:Verdana'><span style=3D'font-size:12px'>Dear CCL=
rs, does anyone have the knowledge of a software which can be used to model=
 vortexes in k-space, for a variety of modelled or empirically determined c=
rystal lattices?<br /><br />Best wishes<br /><br />Sergio</span></span>

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From owner-chemistry@ccl.net Fri Feb 22 09:20:00 2013
From: "Jean-Pierre DJUKIC djukic**unistra.fr" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: Xeon Phi co-processor
Message-Id: <-48291-130222091744-21028-JrI6RUigVRAaLU7s7WzPxg%server.ccl.net>
X-Original-From: Jean-Pierre DJUKIC <djukic[*]unistra.fr>
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Date: Fri, 22 Feb 2013 15:17:30 +0100
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Sent to CCL by: Jean-Pierre DJUKIC [djukic]=[unistra.fr]
Dear Listers,


A new supposedly "revolutionnary" co-processor was made available by 
Intel (Intel Xeon Phi) late january and it seems that very few 
applications have been developped in the domain of computational 
chemistry to date.  This coproc ressembles those graphical cards 
diverted from their initial aim and used for computations.

Does any one have a clue about possible on-going work to make :

1) linux distributions able to handle this type of co-procs ?
2) the main conputational packages able to use the potentials of such a 
co-processor, which may count up to 50 cores within a small-sized 
enclosure ?
3) this type of hardware optimal for heavy duty calculations like 
calculation of vibrational modes on large molecules of more than 120 
atoms or other ab initio calculations ?

SGI is obviously involved in integration of this coproc...
...

Thanks,

Jean-Pierre Djukic.
-- 


==================================================================
...also known as F4HCV


From owner-chemistry@ccl.net Fri Feb 22 09:54:00 2013
From: "Mathew D Halls mat.halls- -schrodinger.com" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL: Webinar on Simulation of Rechargeable Li-Air Battery Materials 3-7-13
Message-Id: <-48292-130222073136-8630-GFR7IfsmgSo561jOhS5xdg^^server.ccl.net>
X-Original-From: "Mathew D Halls" <mat.halls**schrodinger.com>
Date: Fri, 22 Feb 2013 07:31:35 -0500


Sent to CCL by: "Mathew D Halls" [mat.halls*|*schrodinger.com]
We are pleased to announce that the first materials science seminar will be 
held March 7, 2013. This talk will be presented by Dr. Vyacheslav S. Bryantsev 
> from Liox Power and will illustrate the use of first-principles simulations 
using Jaguar to elucidate chemical failure mechanisms and identify new chemical 
solutions.

You are invited to register for this free presentation at the following link:

http://contact.schrodinger.com/acton/fs/blocks/showLandingPage/a/1250/p/p-
0037/t/page/fm/0

Best regards,

Mathew D. Halls, Ph.D
Director of Materials Science
Schrdinger Inc.
Office: (858) 643-9000 x201
mat.halls!=!schrodinger.com
http://www.schrodinger.com