Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis{:}borealisgroup.com]
Hello
According to my chats with the guys in Gaussian the Windows version (what they call multicore) is a 32bit version so is able to use up to 2GB of RAM. The issue with using all the cores in a computer is in essence a matter of how much RAM can the program access, since Gaussian is using a system where the program itself decides how many processors will use. In principle it can use up to 4 but since you're limited by your RAM allocation most times it will use anything between 1 and 3. Also don't forget that the 2GB are total memory, so they're shared between the cores. Therefore in calculations that need a lot of memory like SCFs or frequency you're better off using one or two cores instead of four (the program will do that for you).
In all if you want to get top performance from Gaussian either get the Linux version or pressure them to finish up and release the 64bit version for Windows :-)
I hope this helps
Thomas
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-----Original Message-----
> From: owner-chemistry+thomas.gkourmpis==borealisgroup.com__ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com__ccl.net] On Behalf Of willsd{:}appstate.edu
Sent: Friday, February 17, 2012 2:10 AM
To: Gkourmpis, Thomas
Subject: CCL:G: Gaussian on a PC computer
Sent to CCL by: [willsd(a)appstate.edu]
While I am not sure about the windows version, the 64-bit (intel) linux version of G09 I use at my university will
certainly use all 8 cores I have on a shared memory node. I think you must use the linda parallel version to run
jobs on multiple compute nodes, but I think the normal version requires nothing special to run on shared cores
using the same memory space.
Steve Williams
----- Original Message -----
> From: "Ronald Cook cookrl(-)tda.com" <owner-chemistry() ccl.net>
Date: Thursday, February 16, 2012 7:16 pm
Subject: CCL:G: Gaussian on a PC computer
To: "Williams, Steve " <willsd() conrad.appstate.edu>
> Hi Rapha
>
> I have been running G09W calculations on a Windows XP system using
> an Intel
> i7-2700K processor. The chip is normally clocked at 3.5GHz, but we
> havebeen running calculations for several months now with the system
> overclocked at 5GHz with no overheating problems. We see about 30%
> decrease in computational time. Furthermore, G09W does not use
> hyperthreading. So If you go into the task manager and select
> processesand right click on G0W9 and then uncheck processors 4-7
> (which are virtual
> anyway) and just use processors 0-3 you can get an additional 30%
> decreasein computational time.
>
> Ron
>
> On Thu, Feb 16, 2012 at 2:53 PM, Raphael Martinez
> raphaelmartinez1983++gmail.com <owner-chemistry++ccl.net> wrote:
>
> >
> > Sent to CCL by: "Raphael Martinez" [raphaelmartinez1983:-
> :gmail.com]> Hi everyone:
> > If I have an Intel quad core, 16GB ram computer with either linux or
> > Windows, does it Gaussian uses all 4 cores if I request to do so
> in the
> > input file?
> > If not, what would be the best processor to have in a personal
> computer to
> > run Gaussian?
> > Thanks
> > RaphaI>
> >
> >
>
>
> --
> Ronald L Cook
> Principal Scientist
> TDA Research, Inc.
> cookrl++tda.com
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