From owner-chemistry@ccl.net Sat Jun 21 03:15:00 2008 From: "uddhavesh sonawane uddhaveshs]_[gmail.com" To: CCL Subject: CCL:G: large MP2 calculation??? Message-Id: <-37222-080620104523-17238-NHZa6DBUD/lP5juGy8wXIg-,-server.ccl.net> X-Original-From: "uddhavesh sonawane" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 20 Jun 2008 19:14:28 +0530 MIME-Version: 1.0 Sent to CCL by: "uddhavesh sonawane" [uddhaveshs..gmail.com] Dear Attila, Use MaxDisk in gaussian option regards uddhav On Fri, Jun 20, 2008 at 1:45 PM, Attila Bende bende*_*itim-cj.ro wrote: > > Sent to CCL by: "Attila Bende" [bende{=}itim-cj.ro] > Dear All! > > Have been somebody able to perform large MP2 calculation with Gaussian03? > For my geometry, using cc-pVTZ basis set, I got a number of 760 basis functions. > I send my job in parallel execution (4 SMP processor) on a Quad-Core Intel Q6700 and the Gaussian03 create a RWF file more than 150GB long, and after the first MP2 energy calculation the program stopped. > I need at least MP2 method and a good basis set to estimate correctly the dispersion contribution in the intermolecular interaction. > I would appreciate if somebody could suggest me an alternative solution for my calculation (with similar good method and basis set) and which is included either in Gaussian03 or in other quantum chemical program package (in this case I prefer a free academic charge one). > > Thanks in advance for your help. > Attila> > > From owner-chemistry@ccl.net Sat Jun 21 06:48:01 2008 From: "Pradipta Bandyopadhyay pradipta_b(-)mail.jnu.ac.in" To: CCL Subject: CCL: Two dual-core or one quad-core for graphics !! Message-Id: <-37223-080621063651-28020-Q3vxmpYnvNr+WbJvELewHg() server.ccl.net> X-Original-From: "Pradipta Bandyopadhyay" Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=US-ASCII Date: Sat, 21 Jun 2008 16:07:45 +0530 Mime-Version: 1.0 Sent to CCL by: "Pradipta Bandyopadhyay" [pradipta_b,mail.jnu.ac.in] Hello, We are planning to buy a machine - either 2 dual core or 1 quad-core. We = plan to run several graphics applications (tripos, accelrys, Schrodinger = and others) at the same time. If we run 4 applications (all serial jobs) = at the same time which one is better to buy - 2 dual cores or 1 quad-core? = Of course, it will depend on the processor kind, speed, software type. But = can anything be said in general?=20 thanks, Pradipta From owner-chemistry@ccl.net Sat Jun 21 09:58:00 2008 From: "K.Radacki K.Radacki!=!mail.uni-wuerzburg.de" To: CCL Subject: CCL:G: g03: problem with link1 Message-Id: <-37224-080621073346-19579-RPaueXYMWd4vrqJv/+q6ug%server.ccl.net> X-Original-From: "K.Radacki" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 21 Jun 2008 12:40:47 +0200 MIME-Version: 1.0 Sent to CCL by: "K.Radacki" [K.Radacki%x%mail.uni-wuerzburg.de] dear all, I've just recompiled g03 after major hardware update of server and now gaussian stops nearly on the beginning just producing : Entering Gaussian System, Link 0=g03 Initial command: /usr/local/SW/g03/l1.exe /tmp/Gau_31429/Gau-31440.inp -scrdir=/tmp/Gau_31429/ i.e. no Entering Link 1 = /usr/local/SW/g03/l1.exe PID= I'm quite sure that it something stupid but I can't figure it out. any help would be welcomed kris From owner-chemistry@ccl.net Sat Jun 21 12:58:01 2008 From: "may abdelghani may01dz---yahoo.fr" To: CCL Subject: CCL: Re : CCL: Free modeling software Message-Id: <-37225-080621050009-19529-my73Je21t6eP4e5xM0fHQA:_:server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-491028590-1214035194=:40489" Date: Sat, 21 Jun 2008 07:59:54 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz===yahoo.fr] --0-491028590-1214035194=:40489 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable arguslab: http://www.arguslab.com/ --- En date de=C2=A0: Sam 21.6.08, Delwar Hossain hossaind2004:+:yahoo.com = a =C3=A9crit=C2=A0: De: Delwar Hossain hossaind2004:+:yahoo.com Objet: CCL: Free modeling software =C3=80: "Abdelghani, May " Date: Samedi 21 Juin 2008, 3h11 Dear all, Is there any free molecular modeling software (work like spartan) which can= be used to build molecule with different symmetry? My interest is to build= a molecular structure with different symmetry and=C2=A0get the=C2=A0 three= dimentional cordinate. Thank you in advance for your generous help. With regards, Delwar =0A=0A=0A ____________________________________________________________= _________________ =0AEnvoyez avec Yahoo! Mail. Une boite mail plus intellig= ente http://mail.yahoo.fr --0-491028590-1214035194=:40489 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
=0A=0A=0A
=0AEnvoy=C3=A9 avec Yahoo! Mail.
Une boite mail plus intelligente. --0-491028590-1214035194=:40489-- From owner-chemistry@ccl.net Sat Jun 21 13:32:00 2008 From: "Vincenzo Verdolino vincenzo.verdolino]=[nemo.unipr.it" To: CCL Subject: CCL:G: g03: problem with link1 Message-Id: <-37226-080621130007-27235-eJ9s/Mp8/sWLLLm7VN7KNw{}server.ccl.net> X-Original-From: "Vincenzo Verdolino" Content-Type: text/plain; charset=iso-8859-1 Date: Sat, 21 Jun 2008 18:19:30 +0200 MIME-Version: 1.0 Sent to CCL by: "Vincenzo Verdolino" [vincenzo.verdolino/a\nemo.unipr.it] Did you set up in the right way the priority of users and world. It could be an access problem. Vincenzo On Sat, 21 Jun 2008 12:40:47 +0200, K.Radacki K.Radacki!=!mail.uni- wuerzburg.de wrote > Sent to CCL by: "K.Radacki" [K.Radacki%x%mail.uni-wuerzburg.de] > dear all, > I've just recompiled g03 after major hardware update of server and > now gaussian stops nearly on the beginning just producing : > > Entering Gaussian System, Link 0=g03 > Initial command: > /usr/local/SW/g03/l1.exe /tmp/Gau_31429/Gau-31440.inp > -scrdir=/tmp/Gau_31429/ > > i.e. no > Entering Link 1 = /usr/local/SW/g03/l1.exe PID= > > I'm quite sure that it something stupid but I can't figure it out. > > any help would be welcomed > kris > > -= This is automatically added to each message by the mailing script > =- To recover the email address of the author of the message, please > change the strange characters on the top line to the ++ sign. You can > also> > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)-- Universita' degli Studi di Parma (http://www.unipr.it)
arguslab: http://www.arguslab.com/

--- En date de = : Sam 21.6.08, Delwar Hossain hossaind2004:+:yahoo.com <owner-chem= istry:-:ccl.net> a =C3=A9crit :
De: Delwar Hossain hossaind2004:+:yahoo.com <owner= -chemistry:-:ccl.net>
Objet: CCL: Free modeling software
=C3=80: "Ab= delghani, May " <may01dz:-:yahoo.fr>
Date: Samedi 21 Juin 20= 08, 3h11

Dear all,

Is there any free molecular modeling software (work like spartan) which = can be used to build molecule with different symmetry? My interest is to bu= ild a molecular structure with different symmetry and get the  th= ree dimentional cordinate.

Thank you in advance for your generous help.

With regards,

Delwar