From owner-chemistry@ccl.net Wed Mar 19 06:08:00 2008 From: "David B Turner d.turner..:..simcyp.com" To: CCL Subject: CCL: Syncitium Metabolism Prediction Message-Id: <-36519-080319060600-24662-IsH6p8pmmCic0hgdCNXfpw.:.server.ccl.net> X-Original-From: "David B Turner" Date: Wed, 19 Mar 2008 06:05:56 -0400 Sent to CCL by: "David B Turner" [d.turner_._simcyp.com] Hello Everybody Does anybody know what happened to this company? Publicity notices were published on CCL in early 2007 but it seems to have disappeared without a trace? See for example http://ccl.net/cgi-bin/ccl/message-new?2007+01+04+005+raw Thanks in advance David Turner From owner-chemistry@ccl.net Wed Mar 19 10:22:00 2008 From: "DIEGOI GOMEZ darkego21() yahoo.com" To: CCL Subject: CCL:G: Parallelization efficiency of Gaussian03 Message-Id: <-36520-080318135913-12428-5w+s0xifrfNnE3Dm1cPUYw . server.ccl.net> X-Original-From: DIEGOI GOMEZ Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-727487794-1205863140=:94972" Date: Tue, 18 Mar 2008 10:59:00 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: DIEGOI GOMEZ [darkego21^-^yahoo.com] --0-727487794-1205863140=:94972 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello Agalya. Well, I am working on a parallel version of Gaussian03, this is on a cluster whith a Linux operative system. the cluster have various nodes, each one whith 4 processors, for my experience with the cluster I have seen when a job is carried out with more than tree nodes, the fail probability is increased. so currently, I am working whith tree nodes maximum (12 procesors). under this conditions Gaussian03 runs very good. I hope that this small comment can help you in any thing . if there are any writing mistake, please excuse me, my English is not good. "Agalya Govindasamy agalya81]![gmail.com" wrote: Sent to CCL by: "Agalya Govindasamy" [agalya81|,|gmail.com] Hello CCL members, I have a query regarding the parallelization efficiency of Gaussian03 compared to other software packages such as VASP, MOLPRO, and NWChem. I would like to know which of these software have good efficiency in parallel processing, particularly I would appreciate if anyone could give me information on how well gaussian03 runs in parallel processors. I know that Gaussian03 has its own parallelizing package, Linda. But I would like to learn more about the parallelization efficiency of gaussian03. Thanking you in advance, Agalyahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Never miss a thing. Make Yahoo your homepage. --0-727487794-1205863140=:94972 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello Agalya.

Well, I am working on  a parallel version of Gaussian03, this is on a cluster whith a Linux operative system. the cluster have various nodes, each one whith 4 processors, for my experience with the cluster I have seen when a job is carried out with more than tree nodes, the fail probability is increased.  so currently, I am working whith tree nodes maximum (12 procesors).  under this conditions Gaussian03 runs very good.

I hope that this small comment can help you in any thing .
if there are any writing mistake, please excuse me, my English is not good.


"Agalya Govindasamy agalya81]![gmail.com" <owner-chemistry+*+ccl.net> wrote:

Sent to CCL by: "Agalya Govindasamy" [agalya81|,|gmail.com]
Hello CCL members,

I have a query regarding the parallelization efficiency of Gaussian03 compared to other software packages such as VASP, MOLPRO, and NWChem. I would like to know which of these software have good efficiency in parallel processing, particularly I would appreciate if anyone could give me information on how well gaussian03 runs in parallel processors. I know that Gaussian03 has its own parallelizing package, Linda. But I would like to learn more about the parallelization efficiency of gaussian03.

Thanking you in advance,

Agalya







Never miss a thing. Make Yahoo your homepage. --0-727487794-1205863140=:94972-- From owner-chemistry@ccl.net Wed Mar 19 11:05:01 2008 From: "andras.borosy*givaudan.com" To: CCL Subject: CCL: 3D data visualisation software Message-Id: <-36521-080319105855-15855-plGl9kmxyaPcRch4LsPMVg() server.ccl.net> X-Original-From: andras.borosy/a\givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 00524447C1257411_=" Date: Wed, 19 Mar 2008 16:01:33 +0100 MIME-Version: 1.0 Sent to CCL by: andras.borosy]^[givaudan.com This is a multipart message in MIME format. --=_alternative 00524447C1257411_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Does it work under Windows? Dr. Andr=E1s P=E9ter Borosy Scientific Modelling Expert Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf -= =20 Switzerland T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com "Cyril Bauvais cyril.bauvais-x-u-psud.fr" =20 Sent by: owner-chemistry!=!ccl.net 12.03.2008 10:59 Please respond to "CCL Subscribers" To "Borosy, Andras " cc Subject CCL: 3D data visualisation software Sent to CCL by: Cyril Bauvais [cyril.bauvais##u-psud.fr] also LabPlot, easy to use and free Cyril Bauvais -- Laboratoire "Mol=E9cules Fluor=E9es et Chimie M=E9dicinale" BioCIS UMR 8076 Facult=E9 de Pharmacie Universit=E9 Paris-sud 5, rue J.B. Cl=E9ment 92296 Chatenay-Malabry Cedex tel: 0146835743 & 0687477897 email: cyril.bauvais]-[u-psud.fr -- Alcides Simao alsimao(a)gmail.com a =E9crit : > OpenOffice? > Gnuplot? > KOffice? > GOffice? > SciGraphica? > Google worksheets? -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessagehttp://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage Subscribe/Unsubscribe:=20 http://www.ccl.net/chemistry/sub=5Funsub.shtmlJob: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=_alternative 00524447C1257411_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Does it work under Windows?

Dr. Andr=E1s P=E9ter Borosy
Scientific Modelling Expert
Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -  Switzerland
T:+41-44-824 2164  -  F:+41-44-8242926    -  http:= //www.givaudan.com



"Cyril Bauvais c= yril.bauvais-x-u-psud.fr" <owner-chemistry!=!ccl.net>
Sent by: owner-chemistry!=!ccl.net

12.03.2008 10:59
Please respond to
"CCL Subscribers" <chemistry!=!ccl.net>
To
"Borosy, Andras " <andras.borosy!=!givaudan.com>
cc
Subject
CCL: 3D data visualisation software<= /font>






Sent to CCL by: Cyril Bauvais [cyril.bauvais##u-psud.fr]
also LabPlot, easy to use and free



Cyril Bauvais

--

Laboratoire "Mol=E9cules Fluor=E9es et Chimie M=E9dicinale"
BioCIS UMR 8076
Facult=E9 de Pharmacie
Universit=E9 Paris-sud
5, rue J.B. Cl=E9ment
92296 Chatenay-Malabry Cedex

tel: 0146835743 & 0687477897

email: cyril.bauvais]-[u-psud.fr

--



Alcides Simao alsimao(a)gmail.com a =E9crit :
> OpenOffice?
> Gnuplot?
> KOffice?
> GOffice?
> SciGraphica?
> Google worksheets?



-=3D This is automatically added to each message by the mailing script =3D-=      http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage
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     http://www.ccl.net/chemistry/sub=5Funsub.shtml

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--=_alternative 00524447C1257411_=-- From owner-chemistry@ccl.net Wed Mar 19 11:39:00 2008 From: "Alcides Simao alsimao**gmail.com" To: CCL Subject: CCL: 3D data visualisation software Message-Id: <-36522-080319113227-5410-Ysv47WrohPHMPL/DABJRsg(a)server.ccl.net> X-Original-From: "Alcides Simao" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 19 Mar 2008 15:32:01 +0000 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao(_)gmail.com] Yes it does :) don't worry! If it does not run natively, you can always emulate it via Xming or Cygwin :) From owner-chemistry@ccl.net Wed Mar 19 20:24:00 2008 From: "Anatoli Korkin a_korkin]-[yahoo.com" To: CCL Subject: CCL: useful pages in atomic scale materials studies Message-Id: <-36523-080319202056-27992-ruXWxApSVRS5pBqyA/qmqw * server.ccl.net> X-Original-From: "Anatoli Korkin" Date: Wed, 19 Mar 2008 20:20:53 -0400 Sent to CCL by: "Anatoli Korkin" [a_korkin^yahoo.com] Dear CCLers, This is another request related to ASDN.NET (http://asdn.net/). I am going to create a page which will list individual and group web sites which provide tutorial type information on atomic structure of matter (theory and experiment) which may be considered useful for students and general public as a starting point for education. Among others people who spend a lot of time in making such information accessible for everyone at the Internet provide a great service to the society and help to increase literacy in fundamental understanding of materials and nanotechnology, which by wikipedia definition is "control of matter at atomic and molecular scale" (http://en.wikipedia.org/wiki/Nanotechnology), which I think is the best definition of this otherwise wage term. Thank you for your consideration, Anatoli.Korkin-|at|-asu.edu