From owner-chemistry@ccl.net Thu Feb  9 08:16:00 2012
From: "igor novak inovak]_[csu.edu.au" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: ORCA parallel setup
Message-Id: <-46266-120209081421-28087-As/FOBGnOJQ9jqxGeD/meg-x-server.ccl.net>
X-Original-From: "igor  novak" <inovak!^!csu.edu.au>
Date: Thu, 9 Feb 2012 08:14:19 -0500


Sent to CCL by: "igor  novak" [inovak .. csu.edu.au]
Dear Netters,
I am trying to set up ORCA ab initio package to run in parallel mode (on SuSE Linux workstation) but was not successful. I have installed openmpi and added openmpi path to my .profile but parallel job still aborts. Perhaps someone can send me the working Linux .profile file?? 
Many thanks

I.Novak


From owner-chemistry@ccl.net Thu Feb  9 10:11:00 2012
From: "eurisco1*o*pochta.ru" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: ORCA parallel setup
Message-Id: <-46267-120209100849-11853-pNhmntXPTuOr6ODLLFC6aQ!A!server.ccl.net>
X-Original-From: <eurisco1_+_pochta.ru>
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Date: Thu, 9 Feb 2012 19:08:22 +0400
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Sent to CCL by: [eurisco1],[pochta.ru]
Dear Igor Novak,

Some additional details are required.
Did you check you installation of OpenMpi with any simple test? Did you 
permit passwordless ssh?

Sincerely,
Ol Ga


-----ιΣΘΟΔΞΟΕ ΣΟΟΒέΕΞΙΕ----- 
> From: igor novak inovak]_[csu.edu.au
Sent: Thursday, February 09, 2012 5:14 PM
To: Ga, Ol 
Subject: CCL: ORCA parallel setup


Sent to CCL by: "igor  novak" [inovak .. csu.edu.au]
Dear Netters,
I am trying to set up ORCA ab initio package to run in parallel mode (on 
SuSE Linux workstation) but was not successful. I have installed openmpi and 
added openmpi path to my .profile but parallel job still aborts. Perhaps 
someone can send me the working Linux .profile file??
Many thanks

I.Novakhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Thu Feb  9 10:46:00 2012
From: "Victor Rosas Garcia rosas.victor(~)gmail.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: ORCA parallel setup
Message-Id: <-46268-120209103230-27535-wsqHhLf0JCwkeWHKwZ2CXQ.@.server.ccl.net>
X-Original-From: Victor Rosas Garcia <rosas.victor:_:gmail.com>
Content-Type: multipart/alternative; boundary=0015175cd2b8fde0e004b889b7fb
Date: Thu, 9 Feb 2012 09:32:23 -0600
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Sent to CCL by: Victor Rosas Garcia [rosas.victor**gmail.com]
--0015175cd2b8fde0e004b889b7fb
Content-Type: text/plain; charset=ISO-8859-1

With so little information, I can only suggest that you be careful with the
version of openmpi.  ORCA v. 2.8 requires openmpi v. 1.4.2, while ORCA v.
2.9 requires version 1.4.4.  If you install a version different from the
required it will not work.

Hope this helps

Victor

2012/2/9 igor novak inovak]_[csu.edu.au <owner-chemistry(_)ccl.net>

>
> Sent to CCL by: "igor  novak" [inovak .. csu.edu.au]
> Dear Netters,
> I am trying to set up ORCA ab initio package to run in parallel mode (on
> SuSE Linux workstation) but was not successful. I have installed openmpi
> and added openmpi path to my .profile but parallel job still aborts.
> Perhaps someone can send me the working Linux .profile file??
> Many thanks
>
> I.Novak>
>
>

--0015175cd2b8fde0e004b889b7fb
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

With so little information, I can only suggest that you be careful with the=
 version of openmpi.=A0 ORCA v. 2.8 requires openmpi v. 1.4.2, while ORCA v=
. 2.9 requires version 1.4.4.=A0 If you install a version different from th=
e required it will not work.<br>
<br>Hope this helps<br><br>Victor<br><br><div class=3D"gmail_quote">2012/2/=
9 igor novak inovak]_[<a href=3D"http://csu.edu.au">csu.edu.au</a> <span di=
r=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry(_)ccl.net">owner-chemistry(_)cc=
l.net</a>&gt;</span><br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;igor =A0novak&quot; [inovak .. <a href=3D"http://csu.=
edu.au" target=3D"_blank">csu.edu.au</a>]<br>
Dear Netters,<br>
I am trying to set up ORCA ab initio package to run in parallel mode (on Su=
SE Linux workstation) but was not successful. I have installed openmpi and =
added openmpi path to my .profile but parallel job still aborts. Perhaps so=
meone can send me the working Linux .profile file??<br>

Many thanks<br>
<br>
I.Novak<br>
<br>
<br>
<br>
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</blockquote></div><br>

--0015175cd2b8fde0e004b889b7fb--


From owner-chemistry@ccl.net Thu Feb  9 11:20:00 2012
From: "Tobias Schwabe tobba__uni-muenster.de" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL: ORCA parallel setup
Message-Id: <-46269-120209104413-10279-ZcCfd+e19qbI/+1hoCwKaA ~ server.ccl.net>
X-Original-From: Tobias Schwabe <tobba|*|uni-muenster.de>
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Date: Thu, 09 Feb 2012 16:43:06 +0100
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Sent to CCL by: Tobias Schwabe [tobba---uni-muenster.de]
Hi Igor,

On 02/09/2012 02:14 PM, igor novak inovak]_[csu.edu.au wrote:
> Sent to CCL by: "igor  novak" [inovak .. csu.edu.au] Dear Netters, I
> am trying to set up ORCA ab initio package to run in parallel mode
> (on SuSE Linux workstation) but was not successful. I have installed
> openmpi and added openmpi path to my .profile but parallel job still
> aborts. Perhaps someone can send me the working Linux .profile
> file?? Many thanks

As you're not providing any more details about your crashes, I just can 
guess what's your problem. On our SuSE systems the following works 
perfectly:

source <your ompi-path>/bin/openmpi.sh

<your ORCA-installation path>/orca <input>  >  <output>

Note, as you can see in the manual, that you have to provide the FULL 
installation path when starting a parallel ORCA run.

Next, check "ldd orca_scf_mpi" if your binary is linked against the 
openmpi-library you expect.

And a final source of error might be that you use a 64-bit version of 
ORCA, but compiled your openmpi not with long integers (not sure if 
that's necessary).

Regards,
	Tobias


From owner-chemistry@ccl.net Thu Feb  9 11:55:00 2012
From: "Pablo Vitoria pablo.vitoria!A!ehu.es" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: ORCA parallel setup
Message-Id: <-46270-120209105712-20936-tZy5oQnUiPuFIxSF0Biq8A-$-server.ccl.net>
X-Original-From: Pablo Vitoria <pablo.vitoria|*|ehu.es>
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Date: Thu, 09 Feb 2012 16:57:02 +0100
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Sent to CCL by: Pablo Vitoria [pablo.vitoria]~[ehu.es]
Hi,

If Orca runs in a single workstation (as I assume is this case), there 
is no need to configure ssh/rsh access, processes will simply be forked.

Sincerely

Pablo

On 09/02/2012 16:08, eurisco1*o*pochta.ru wrote:
>
> Sent to CCL by: [eurisco1],[pochta.ru]
> Dear Igor Novak,
>
> Some additional details are required.
> Did you check you installation of OpenMpi with any simple test? Did 
> you permit passwordless ssh?
>
> Sincerely,
> Ol Ga
>
>
> -----Π˜ΡΡ…ΠΎΠ΄Π½ΠΎΠ΅ сообщСниС-----
>> From: igor novak inovak]_[csu.edu.au
> Sent: Thursday, February 09, 2012 5:14 PM
> To: Ga, Ol Subject: CCL: ORCA parallel setup
>
>
> Sent to CCL by: "igor  novak" [inovak .. csu.edu.au]
> Dear Netters,
> I am trying to set up ORCA ab initio package to run in parallel mode 
> (on SuSE Linux workstation) but was not successful. I have installed 
> openmpi and added openmpi path to my .profile but parallel job still 
> aborts. Perhaps someone can send me the working Linux .profile file??
> Many thanks
>
> I.Novak


From owner-chemistry@ccl.net Thu Feb  9 12:30:00 2012
From: "=?ISO-8859-1?Q?Nicolas_Ferr=E9?= nicolas.ferre^univ-provence.fr" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: Output of Coulomb and exchange integrals
Message-Id: <-46271-120209111517-7042-rd8ELvMq2lQkuN0FHuevVQ*_*server.ccl.net>
X-Original-From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= <nicolas.ferre*o*univ-provence.fr>
Content-Type: text/plain; charset=ISO-8859-1
Date: Thu, 9 Feb 2012 17:14:42 +0100
MIME-Version: 1.0


Sent to CCL by: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= [nicolas.ferre .. univ-provence.fr]
Dear CCLers,

I'm looking for any code that can output some selected Coulomb and
exchange integrals over a set of canonical or natural orbitals. Any
hint?

Thanks

Nicolas Ferre'
*** New address, new e-mail ***
Universite' d'Aix-Marseille
Institut de Chimie Radicalaire - UMR 7273
13397 Marseille Cedex 20, France
Phone: +33 413550532
E-mail: nicolas.ferre**univ-amu.fr


From owner-chemistry@ccl.net Thu Feb  9 13:05:00 2012
From: "partha kundu partha1kundu(a)gmail.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: Frequency in internal coordinate
Message-Id: <-46272-120209124325-25783-Td697rzBLoPFb8NWq8Kibg###server.ccl.net>
X-Original-From: partha kundu <partha1kundu|-|gmail.com>
Content-Type: multipart/alternative; boundary=0016e6d58a5b2aa9cf04b88b8ce4
Date: Thu, 9 Feb 2012 23:12:38 +0530
MIME-Version: 1.0


Sent to CCL by: partha kundu [partha1kundu()gmail.com]
--0016e6d58a5b2aa9cf04b88b8ce4
Content-Type: text/plain; charset=ISO-8859-1

Dear All,
I want to calculate the freqency in G09 in terms of  internal coordinates
so that I can get the contribution of each motion in terms of percentage.I
know I have to use ModRedundant and IntModes keyword, but after several
trial I failed to do so. Can anybody help me in doing so with an example of
a small molecule.
My inputs are:
%chk=z.chk
# opt=ModRedundant  hf/3-21g

Title Card Required

0 1

Mol. Spec.


&

%chk=z.chk
# freq=(IntModes,raman) hf/3-21g geom=check
Title Card Required
0 1

Partha

--0016e6d58a5b2aa9cf04b88b8ce4
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div>Dear All,</div>
<div>I want to calculate the freqency in G09 in terms of =A0internal coordi=
nates so that I can get the contribution of each motion in terms of percent=
age.I know I have to use ModRedundant and IntModes keyword, but after sever=
al trial I failed to do so. Can anybody help me in doing so with an example=
 of a small molecule.</div>


<div>My inputs are:</div>
<div>%chk=3Dz.chk<br># opt=3DModRedundant =A0hf/3-21g</div>
<div>=A0</div>
<div>Title Card Required</div>
<div>=A0</div>
<div>0 1</div>
<div>=A0</div>
<div>Mol. Spec.</div>
<div>=A0</div>
<div>=A0</div>
<div>&amp;</div>
<div>=A0</div>
<div>%chk=3Dz.chk<br># freq=3D(IntModes,raman) hf/3-21g geom=3Dcheck</div>
<div>Title Card Required</div>
<div>0 1</div>
<div><br clear=3D"all">Partha </div>

--0016e6d58a5b2aa9cf04b88b8ce4--


From owner-chemistry@ccl.net Thu Feb  9 14:07:00 2012
From: "Pablo Vitoria pablo.vitoria!A!ehu.es" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: ORCA parallel setup
Message-Id: <-46273-120209100502-31957-y61vv+pQ8sfQ2u9ulwMnXw##server.ccl.net>
X-Original-From: Pablo Vitoria <pablo.vitoria:+:ehu.es>
Content-Type: multipart/mixed;
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Date: Thu, 09 Feb 2012 16:04:50 +0100
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Sent to CCL by: Pablo Vitoria [pablo.vitoria[#]ehu.es]
This is a multi-part message in MIME format.
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Hi,

Did you follow the advices in section 3.2 of the Orca user manual?
Both openmpi and orca executables should be in your path, but also 
openmpi libraries (and a few others) should be in the library path. You 
can check that the libraries are OK running the command 'ldd' on any of 
the MPI orca executables, for example:
ldd /usr/local/Orca/orca_scf_mpi

Besides, please use the FULL path to orca when running a parallel job.

If this does not work, could you send the log lines containing the error?

I hope this helps

On 09/02/2012 14:14, igor novak inovak]_[csu.edu.au wrote:
> Sent to CCL by: "igor  novak" [inovak .. csu.edu.au]
> Dear Netters,
> I am trying to set up ORCA ab initio package to run in parallel mode (on SuSE Linux workstation) but was not successful. I have installed openmpi and added openmpi path to my .profile but parallel job still aborts. Perhaps someone can send me the working Linux .profile file??
> Many thanks
>
> I.Novak
>


--------------070408020609040000010703
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<html>
  <head>
    <meta content="text/html; charset=ISO-8859-1"
      http-equiv="Content-Type">
  </head>
  <body bgcolor="#FFFFFF" text="#000000">
    <small>Hi,<br>
      <br>
      Did you follow the advices in section 3.2 of the Orca user manual?<br>
      Both openmpi and orca executables should be in your path, but also
      openmpi libraries (and a few others) should be in the library
      path. You can check that the libraries are OK running the command
      'ldd' on any of the MPI orca executables, for example:<br>
      ldd /usr/local/Orca/orca_scf_mpi <br>
      <br>
      Besides, please use the FULL path to orca when running a parallel
      job.<br>
      <br>
      If this does not work, could you send the log lines containing the
      error?<br>
      <br>
      I hope this helps<br>
    </small><br>
    On 09/02/2012 14:14, igor novak inovak]_[csu.edu.au wrote:
    <blockquote
cite="mid:-id%233qw-46266-120209081421-28087-npaEEgkIzIjXbLvJfIMzTQ^^server.ccl.net"
      type="cite">
      <pre wrap="">Sent to CCL by: "igor  novak" [inovak .. csu.edu.au]
Dear Netters,
I am trying to set up ORCA ab initio package to run in parallel mode (on SuSE Linux workstation) but was not successful. I have installed openmpi and added openmpi path to my .profile but parallel job still aborts. Perhaps someone can send me the working Linux .profile file?? 
Many thanks

I.Novak

</pre>
    </blockquote>
    <br>
  </body>
</html>

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begin:vcard
fn:Pablo Vitoria Garcia
n:Vitoria Garcia;Pablo
org;quoted-printable;quoted-printable:Universidad del Pa=C3=ADs Vasco;Servicios Generales de Investigaci=C3=B3n, Unidad de Rayos X
adr;quoted-printable;quoted-printable:Barrio Sarriena s/n;;SGIKER, Unidad de RX, Facultad de Ciencia y Tecnolog=C3=ADa, UPV/EHU;Leioa;Bizkaia;48940;Espa=C3=B1a
email;internet:pablo.vitoria^^ehu.es
title;quoted-printable:T=C3=A9cnico
tel;work:94 6015334
url:http://www.ehu.es/SGIker/es/rayos_x/
version:2.1
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--------------020005030208030004040709--


From owner-chemistry@ccl.net Thu Feb  9 14:41:01 2012
From: "Ljiljana stojanovicmljiljana[-]gmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: Output of Coulomb and exchange integrals
Message-Id: <-46274-120209142125-5170-7UeJOH7qGpJy6JLfyvy75w _ server.ccl.net>
X-Original-From: Ljiljana <stojanovicmljiljana(~)gmail.com>
Content-Type: multipart/alternative; boundary=0016e6dee8deb1657d04b88cea60
Date: Thu, 9 Feb 2012 20:20:59 +0100
MIME-Version: 1.0


Sent to CCL by: Ljiljana [stojanovicmljiljana ~~ gmail.com]
--0016e6dee8deb1657d04b88cea60
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No, I believe you have to extract molecular orbitals with CUBEGEN utility
and to calculate Coulomb and exchange integrals by yourself.

2012/2/9 Nicolas Ferr=E9 nicolas.ferre^univ-provence.fr <
owner-chemistry|-|ccl.net>

>
> Sent to CCL by: =3D?ISO-8859-1?Q?Nicolas_Ferr=3DE9?=3D [nicolas.ferre ..
> univ-provence.fr]
> Dear CCLers,
>
> I'm looking for any code that can output some selected Coulomb and
> exchange integrals over a set of canonical or natural orbitals. Any
> hint?
>
> Thanks
>
> Nicolas Ferre'
> *** New address, new e-mail ***
> Universite' d'Aix-Marseille
> Institut de Chimie Radicalaire - UMR 7273
> 13397 Marseille Cedex 20, France
> Phone: +33 413550532
> E-mail: nicolas.ferre[*]univ-amu.fr
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>

--0016e6dee8deb1657d04b88cea60
Content-Type: text/html; charset=ISO-8859-1
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No, I believe you have to extract molecular orbitals with CUBEGEN utility a=
nd to calculate Coulomb and exchange integrals by yourself.<br><br><div cla=
ss=3D"gmail_quote">2012/2/9 Nicolas Ferr=E9 nicolas.ferre^<a href=3D"http:/=
/univ-provence.fr">univ-provence.fr</a> <span dir=3D"ltr">&lt;<a href=3D"ma=
ilto:owner-chemistry|-|ccl.net">owner-chemistry|-|ccl.net</a>&gt;</span><br>

<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: =3D?ISO-8859-1?Q?Nicolas_Ferr=3DE9?=3D [nicolas.ferre .. <a=
 href=3D"http://univ-provence.fr" target=3D"_blank">univ-provence.fr</a>]<b=
r>
Dear CCLers,<br>
<br>
I&#39;m looking for any code that can output some selected Coulomb and<br>
exchange integrals over a set of canonical or natural orbitals. Any<br>
hint?<br>
<br>
Thanks<br>
<br>
Nicolas Ferre&#39;<br>
*** New address, new e-mail ***<br>
Universite&#39; d&#39;Aix-Marseille<br>
Institut de Chimie Radicalaire - UMR 7273<br>
13397 Marseille Cedex 20, France<br>
Phone: <a href=3D"tel:%2B33%20413550532" value=3D"+33413550532">+33 4135505=
32</a><br>
E-mail: nicolas.ferre[*]<a href=3D"http://univ-amu.fr" target=3D"_blank">un=
iv-amu.fr</a><br>
<br>
<br>
<br>
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--0016e6dee8deb1657d04b88cea60--


From owner-chemistry@ccl.net Thu Feb  9 17:31:00 2012
From: "Mike Towler mdt26]|[cam.ac.uk" <owner-chemistry*o*server.ccl.net>
To: CCL
Subject: CCL: Quantum Monte Carlo in the Apuan Alps VII, Tuscany, Italy
Message-Id: <-46275-120209164307-4066-82IiQxsio9AdbHEaKJYeDQ*o*server.ccl.net>
X-Original-From: "Mike  Towler" <mdt26 a cam.ac.uk>
Date: Thu, 9 Feb 2012 16:43:04 -0500


Sent to CCL by: "Mike  Towler" [mdt26*cam.ac.uk]
                   WORKSHOP ANNOUNCEMENT

          "Quantum Monte Carlo in the Apuan Alps VII"
          ==========================================
 
             Sat 28th July - Sat 4th August 2012
              Apuan Alps Centre for Physics##TTI
               Vallico Sotto, Tuscany, Italy

             http://www.vallico.net/tti/tti.html

         A4 POSTER FOR THE WORKSHOP AVAILABLE HERE :
  http://www.tcm.phy.cam.ac.uk/~mdt26/tti_conf_poster_2012.png

Continuing the series of alternative and very informal meetings at this
venue, the Cambridge University Theory of Condensed Matter group is
organizing a seventh International Workshop to discuss the development and
application of the continuum quantum Monte Carlo method and related topics
in condensed matter physics and quantum chemistry. The conference will
take place in our 15th Century monastery in the mediaeval high mountain
village of Vallico Sotto (in the Tuscan Apuan Alps near the beautiful
Italian city of Lucca).

For many types of problem the accuracy of quantum Monte Carlo is much
better than that of the more widely-used density functional theory, and its
scaling with number of atoms is much more favourable than that of
high-level quantum chemistry. Unlike most other methods, it is also fully
capable of exploiting the full power of the largest computers in the world
(e.g. the Cambridge CASINO code has been shown to have almost perfect
parallel scaling to over 100,000 CPU cores). All topics related to
applications of QMC and/or theory and algorithm development will be
welcome, though it is expected that broader topics in the general area
will also be discussed.

The normal format for these events involves formal presentations being
restricted to the mornings, with the afternoons left free for relaxed
discussion and participation in activities. For the young and vigorous, we
organize mountain walks, caving and other healthy outdoor exercise, whilst
the unfit and elderly might enjoy artistic tours, city visits, and gentle
country strolls, with all participants reuniting in the evening for
excellent Tuscan dinners in local restaurants. The monastery is a unique
venue where the community spirit and magnificent location have inspired
memorable meetings in the past.

This year's workshop will involve up to 50 people, all accommodated on
site and in the village. Many speakers will be specifically invited, but
anyone who feels that they have something to contribute and who wishes to
attend the event is most welcome to contact the organizer (Mike Towler:  
mdt26 at cam.ac.uk) for further details. There is no charge either for
attendance at the conference or accommodation.  A provisional programmme
is available at the above website.

FURTHER DETAILS/PHOTOS/MATERIAL FROM PREVIOUS WORKSHOPS ACCESSIBLE ON TTI
WEB PAGE - CLICK THE 'PUBLIC EVENTS' LINK.


From owner-chemistry@ccl.net Thu Feb  9 18:06:00 2012
From: "Mike Towler mdt26_+_cam.ac.uk" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: Quantum Monte Carlo and the CASINO program VII, Tuscany, Italy
Message-Id: <-46276-120209164020-2462-jp64nWZS1c/ro17p/7t/JQ(0)server.ccl.net>
X-Original-From: "Mike  Towler" <mdt26(a)cam.ac.uk>
Date: Thu, 9 Feb 2012 16:40:18 -0500


Sent to CCL by: "Mike  Towler" [mdt26~~cam.ac.uk]
                 SUMMER SCHOOL ANNOUNCEMENT

         "Quantum Monte Carlo and the CASINO program VII"
         ===============================================

               Sun 5th - Sun 12th August 2012
            Apuan Alps Centre for Physics [#] TTI 
               Vallico Sotto, Tuscany, Italy

             http://www.vallico.net/tti/tti.html

           A4 POSTER FOR THE SCHOOL AVAILABLE HERE :
        http://www.tcm.phy.cam.ac.uk/~mdt26/poster.png  

The seventh international summer school in the series "Quantum Monte Carlo
and the CASINO program" will take place during August 2012 at the TTI
monastery in the Tuscan Apuan Alps in Italy, organized and hosted by
members (and ex-members) of Cambridge University physics department's
Theory of Condensed Matter Group. The aim of the school is to give
students a thorough introduction to quantum Monte Carlo as a method for
performing high-quality calculations of the electronic structure of atoms,
molecules, and materials. The course is designed for young quantum
chemists or theoretical physicists who have no previous experience with
this technique, though people at any stage of their career who are
interested are welcome to take part.

The monastery is a unique venue where the community spirit and magnificent
location have inspired memorable workshops in the past. It is a delightful
15th century building incorporating an ancient church, and is situated in
the isolated but spectacular setting of the Tuscan mountain village of
Vallico Sotto. The church is fully equipped with relevant presentation and
computer technology, and all accommodation is on-site.  As with all events
at the Institute, formal lectures are restricted to the mornings, and
participants are given the freedom and space to think and to contemplate
and discuss the issues at hand. In addition to hands-on exercises, a
programme of healthy recreational activities such as mountain walks will
be organized in the afternoons, and it is hoped that by following this
strict regime, together with breathing the clean air of the Apuan Alps and
by preparing and sampling fine Tuscan cuisine, the participant will be
able to return home mentally and physically refreshed as well as better
informed.

Describing the complex behaviour of materials at the atomic level requires
a sophisticated description of the correlated motion of the electrons.  
Quantum Monte Carlo (QMC) is an increasingly popular and explicitly
many-body method with the unusual capability of yielding highly accurate
results whilst also exhibiting a very favourable scaling of computational
cost with system size, and perfect parallel scaling up to (at least)
hundreds of thousands of computer cores. Over the last twenty years, the
Cambridge group have been researching QMC methods and we have created a
powerful, general computer program - CASINO - to carry out the
calculations. The school will focus both on the basic theory of QMC and on
more advanced practical techniques, and will include a thorough
introduction to the CASINO program. A background in density functional
theory or similar - though not essential - is normally thought to be
useful.

Quantum Monte Carlo and the scaling behaviour of CASINO on the fastest
computers in the world were the subject of one of last year's Psi-k
"Scientific Highlight of the Month" review articles. See "Petascale
computing opens new vistas for quantum Monte Carlo" by M.J.Gillan, M.D.
Towler and D.Alfe, available for download here:

http://www.tcm.phy.cam.ac.uk/~mdt26/papers/petascale_psik.pdf

Instructors at the school will include the main authors of the CASINO
program, Dr. Mike Towler (Cambridge/UCL), Dr. Neil Drummond (Lancaster)
and Dr. Pablo Lopez Rios (Cambridge).

Participants would normally need to book a flight to Pisa airport from
where onward transportation will be arranged (though other destinations
are possible). Details of previous schools - including photographs - are
available under the PUBLIC EVENTS link on the TTI web site.

Interested students should email Mike Towler (mdt26 at cam.ac.uk) for
registration and further details.


From owner-chemistry@ccl.net Thu Feb  9 22:25:00 2012
From: "Lance M Westerhoff lance#,#quantumbioinc.com" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: Announcing Release of DivCon Discovery Suite 5.1.1
Message-Id: <-46277-120209180031-12587-APXAUPT2ISiNCRvfz8GO2A-$-server.ccl.net>
X-Original-From: "Lance M Westerhoff" <lance * quantumbioinc.com>
Date: Thu, 9 Feb 2012 18:00:20 -0500


Sent to CCL by: "Lance M Westerhoff" [lance###quantumbioinc.com]
Dear Colleague,

We are proud to announce the release of version 5.1.1 of our linear scaling, semi-empirical, quantum 
mechanics solution for structure-based drug discovery. This release of the DivCon Discovery Suite 
further refines our integration with the Molecular Operating Environment (MOE) platform, and we have 
addressed a number of key requests made by our users in the field. For a full rundown of the new 
features of the Suite, please visit the following link:

http://www.quantumbioinc.com/news/show/Release-5.1.1

Thank you for your time, and certainly feel free to contact me if you have any questions.

-Lance
____________________
Lance M. Westerhoff, Ph.D.
General Manager
QuantumBio Inc. 

WWW:    http://www.quantumbioinc.com
Email:    lance\a/quantumbioinc.com

Phone:   814-235-6908
Fax:        814-235-6909