From owner-chemistry@ccl.net Sun Jul 31 02:12:00 2011 From: "David A Mannock dmannock**ualberta.ca" To: CCL Subject: CCL:G: using multiprocessors in G09 Message-Id: <-45179-110730170802-4465-6hzGHBHSjCzGbCJ5wTw4ug[]server.ccl.net> X-Original-From: David A Mannock Content-Type: multipart/alternative; boundary=20cf307f3a8e9d2a8104a94fca0d Date: Sat, 30 Jul 2011 15:07:53 -0600 MIME-Version: 1.0 Sent to CCL by: David A Mannock [dmannock * ualberta.ca] --20cf307f3a8e9d2a8104a94fca0d Content-Type: text/plain; charset=ISO-8859-1 Serdar, You can only use a total of 4 cores with the g09w parallel version. Look here: http://www.gaussian.com/g_prod/g09w.htm. Your only options to speed up your calculations are to buy faster processors and get more memory, or to buy the Linux software. I am not sure if other Windows apps have the same problem. However, if you install copies of g09w on several 4 core computers, you could run several calculations at the same time. I know that there is a new version of Linda, but I do not know if it will help you with this problem. Dave On Sat, Jul 30, 2011 at 7:56 AM, Serdar Badoglu sbadoglu(!)gazi.edu.tr < owner-chemistry^ccl.net> wrote: > > Sent to CCL by: "Serdar Badoglu" [sbadoglu+*+gazi.edu.tr] > Hi CCL'ers, > > Up to now, we have run G98W and G03W, but both were single seat versions. > Now > we have multiprocessor version of G09W B.01. Our machine has two quad-core > CPUs. We're new to multiprocessor version, and we have a problem. When we > entered %nprocshared=4, it is OK. But the program gives error when we > entered > something bigger than 4. We want to use all eight cores for our > calculations. > Supposed we need to use Linda in this case. Then we simply add > %lindaworkers=:2 but error again. The last lines of the log file: > > ****************************************** > Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 > 29-Jul-2011 > ****************************************** > %lindaworkers=:2 > SetLPE: input flags="" > SetLPE: new flags="-mp 2 -nodelist "spektra" -opt > "Tsnet.spektra.speedfactor: 2"" > Will use up to 2 processors via Linda. > %chk=D:\G09W\CALC\4x3AEA-3D3.chk > %mem=1GB > %nprocshared=8 > Will use up to 8 processors via shared memory. > > So, how do we use all eight cores for asingle job. > > Regards.> > > --20cf307f3a8e9d2a8104a94fca0d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Serdar, You can only use a total of 4 cores with the g09w parallel version.= Look here: http://www.= gaussian.com/g_prod/g09w.htm. Your only options to speed up your calcul= ations are to buy faster processors and get more memory, or to buy the Linu= x software. I am not sure if other Windows apps have the same problem. Howe= ver, if you install copies of g09w on several 4 core computers, you could r= un several calculations at the same time. I know that there is a new versio= n of Linda, but I do not know if it will help you with this problem.

Dave

On Sat, Jul 30, 2011 at 7:56 AM,= Serdar Badoglu sbadoglu(!)gazi.edu.tr <= span dir=3D"ltr"><owner-chemi= stry^ccl.net> wrote:

Sent to CCL by: "Serdar =A0Badoglu" [sbadoglu+*+gazi.edu.tr]
Hi CCL'ers,

Up to now, we have run G98W and G03W, but both were single seat versions. N= ow
we have multiprocessor version of G09W B.01. Our machine has two quad-core<= br> CPUs. We're new to multiprocessor version, and we have a problem. When = we
entered %nprocshared=3D4, it is OK. But the program gives error when we ent= ered
something bigger than 4. We want to use all eight cores for our calculation= s.
Supposed we need to use Linda in this case. Then we simply add
%lindaworkers=3D:2 but error again. The last lines of the log file:

=A0******************************************
=A0Gaussian 09: =A0IA32W-G09RevB.01 12-Aug-2010
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A029-Jul-2011
=A0******************************************
=A0%lindaworkers=3D:2
=A0SetLPE: =A0input flags=3D""
=A0SetLPE: =A0 =A0new flags=3D"-mp 2 -nodelist "spektra" -op= t
"Tsnet.spektra.speedfactor: 2""
=A0Will use up to =A0 =A02 processors via Linda.
=A0%chk=3DD:\G09W\CALC\4x3AEA-3D3.chk
=A0%mem=3D1GB
=A0%nprocshared=3D8
=A0Will use up to =A0 =A08 processors via shared memory.

So, how do we use all eight cores for =A0asingle job.

Regards.



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--20cf307f3a8e9d2a8104a94fca0d-- From owner-chemistry@ccl.net Sun Jul 31 11:29:01 2011 From: "Henry Martinez hmartine-*-gmail.com" To: CCL Subject: CCL:G: Linux input / output Gaussian09 Message-Id: <-45180-110731112551-25317-indCa2ndWe/S4o0TmnHTEQ++server.ccl.net> X-Original-From: "Henry Martinez" Date: Sun, 31 Jul 2011 11:25:38 -0400 Sent to CCL by: "Henry Martinez" [hmartine+/-gmail.com] Hi everyone, What would be the best "replacement" in Linux to Gaussian viewto use with Gaussian 09 (of course linux as well)? Some software that allow me to generate the input file for Gaussian09 and also see (in a graphic way) the output file as well. So far The only one I know is Gabedit..any other? Thanks a lot for the help