From owner-chemistry |-at-| ccl.net Wed Jul 28 01:02:00 2010 From: "Tapas Kar tapas.kar(0)usu.edu" To: CCL Subject: CCL:G: Computational cost for CCSD(T) Message-Id: <-42366-100728010005-19462-UI6tqm9BNCzcdESD3ZqyzQ^server.ccl.net> X-Original-From: Tapas Kar Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_929483FB2C66F741972CF3CE351D3C443B83211EDDexchgbe03aggi_" Date: Tue, 27 Jul 2010 23:00:00 -0600 MIME-Version: 1.0 Sent to CCL by: Tapas Kar [tapas.kar_._usu.edu] --_000_929483FB2C66F741972CF3CE351D3C443B83211EDDexchgbe03aggi_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Thanks Jamin, I forgot to mention that I am dealing with radicals (open-shell cases). ________________________________ > From: owner-chemistry+tapas.kar=3D=3Dusu.edu(_)ccl.net [mailto:owner-chemistr= y+tapas.kar=3D=3Dusu.edu(_)ccl.net] On Behalf Of Jamin Krinsky jamink^^berkel= ey.edu Sent: Tuesday, July 27, 2010 5:18 PM To: Tapas Kar Subject: CCL:G: Computational cost for CCSD(T) Hi Tapas, To give you an idea, on our system a 24-atom molecule with 250 basis functi= ons (about 530 primitives), run on 6 AMD Istanbul cores with 23GB RAM (all = this is shared, not network), took about 50 cpu hours (total) and generated= a 60GB rwf file. Now consider that CCSD(T) has an ON^3 disk requirement... Maybe this helps somewhat. Jamin On Tue, Jul 27, 2010 at 3:31 PM, Tapas Kar tapas.kar!A!usu.edu > wrote= : Sent to CCL by: "Tapas Kar" [tapas.kar(~)usu.edu] Hello experts, Any idea on how many cpu hours may require for CCSD(T) calculation on molec= ules with 330 to 410 basis functions (about 500-600 primitive Gaussian) usi= ng 16/24/32 processors in G09. Any suggestion on memory, scratch disk space= and processors may require for such calculations? Thanks Tapas -=3D This is automatically added to each message by the mailing script =3D-=
= or use:E-mail to administrators: CHEMISTRY-REQUEST]|[ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml, 510-643-0616 http://glab.cchem.berkeley.edu --_000_929483FB2C66F741972CF3CE351D3C443B83211EDDexchgbe03aggi_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Thanks Jamin,=

I forgot to mention that I am dealing = with radicals (open-shell cases).

 

From: owner-chemistry+tapas.kar=3D=3Dusu.edu(_)ccl.net [mailto:owner-chemistry+tapas.kar=3D=3Dusu.edu(_)ccl.net] On Behalf Of Jamin Krinsky jamink^^berkeley.edu
Sent: Tuesday, July 27, 2010= 5:18 PM
To: Tapas Kar
Subject: CCL:G: Computationa= l cost for CCSD(T)

 

Hi Tapas,

To give you an idea, on our system a 24-atom molecule with 250 basis functi= ons (about 530 primitives), run on 6 AMD Istanbul cores with 23GB RAM (all this= is shared, not network), took about 50 cpu hours (total) and generated a 60GB = rwf file. Now consider that CCSD(T) has an ON^3 disk requirement...

Maybe this helps somewhat.

Jamin

On Tue, Jul 27, 2010 at 3:31 PM, Tapas Kar tapas.kar!A!usu.edu <owner-chemistry]|[ccl.net> wrote:


Sent to CCL by: "Tapas  Kar" [tapas.kar(~)usu.edu]
Hello experts,
Any idea on how many cpu hours may require for CCSD(T) calculation on molec= ules with 330 to 410 basis functions (about 500-600 primitive Gaussian) using 16/24/32 processors in G09. Any suggestion on memory, scratch disk space an= d processors may require for such calculations?

Thanks
Tapas



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--
Jamin L Krinsky, Ph.D.
Molecular Graphics and Computation Facility
175 Tan Hall, University of California, Berkeley, CA 94720
jamink]|[berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu

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