Dear Roby;=

Check your input file. It may be due to short b= ond distances between atoms. So, you may change also slightly your input fi= les ( elongate one bond distance for instance) and then opt the structure. = If this doesn't work, you may change basis set or method of calculation.

I hope you find these suggestions helpful.

best regards

Mehdi<= br>

-----------------------------= ---------------------------------------------------------------------------= ----------------------

`The man who makes no mistakes d= oes not usually make anything.'

&n= bsp; = ; &n= bsp; Edward John Phelps (1822-1900)

-------------------------= ---------------------------------------------------------------------------= --------------------------
Mehdi D. Esrafili, Ph.D.

Assistant P= rofessor of Physical Chemistry
Current address: Depart= ment of Chemistry,

Faculty of Basic Sciences,University of<= /div>

Margheh, Iran.

E-mail 1: m_esrafili^^^yahoo.com
E-mail= 2: esrafili^^^maragheh.ac.ir

----------------------------------------= ---------------------------------------------------------------------------= -----------

From: Roby Kurian Roby_Kuriana/umit= .maine.edu <owner-chemistry^^^ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili^^^yahoo.= com>
Sent: Thursda= y, February 16, 2012 6:19 AM
Subj= ect: CCL:G: computational error

=0A
Se= nt to CCL by: "Roby Kurian" [Roby_Kurian * umit.maine.edu]
"CCL Subscribers" <chemistry|= |ccl.net> writes:
>
>Sent to CCL by: "kiran kumar nall= a" [kiran.nalla1984- -gmail.com]
>hi i am trying to optimize peptide = with transition metal ions and find the potential binding site on the pepti= de using gaussian but i got error stating
>
>Error in internal = coordinate system.
>Error termination via Lnk1e in /var/gaussian/g09/= l103.exe at Tue Feb 14 16:35:10 2012.
> Job cpu time: 0 days&nb= sp; 0 hours 1 minutes 20.2 seconds.
> File lengths (MBytes):&nb= sp; RWF=3D 667 Int=3D 0 D2E=3D = ; 0 Chk=3D 16
>
>i need help to reset thi= s problem. i am very poor in computational chemistry but all my work is rel= ated to that if any one can help me fix this and some useful links to learn comutational plzz i need help very urgently

Doing the calcula= tion in cartesian coordinates might solve the problem. If not, try a differ= ent input geometry, and also use opt=3Dcalcfc keyword.
I am getting this= error message for one of my TS calculations in g09. G03 seems to give a di= fferent error message for the same calculation though.

Roby KurianGraduate student
Dept of Chemistry
University of Maine

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--1969410512-448972437-1329427220=:18072-- From owner-chemistry@ccl.net Thu Feb 16 16:57:00 2012 From: "Raphael Martinez raphaelmartinez1983++gmail.com" To: CCL Subject: CCL:G: Gaussian on a PC computer Message-Id: <-46316-120216165308-28305-zM6G3tHqQFwxLOSbGBwWmA::server.ccl.net> X-Original-From: "Raphael Martinez" Date: Thu, 16 Feb 2012 16:53:06 -0500 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 Rapha From owner-chemistry@ccl.net Thu Feb 16 18:50:01 2012 From: "Ronald Cook cookrl(-)tda.com" To: CCL Subject: CCL:G: Gaussian on a PC computer Message-Id: <-46317-120216184353-9279-a7qgesNppDYIfVI6l9LpTA]-[server.ccl.net> X-Original-From: Ronald Cook Content-Type: multipart/alternative; boundary=0015175cd2c2f8073d04b91d65af Date: Thu, 16 Feb 2012 16:43:42 -0700 MIME-Version: 1.0 Sent to CCL by: Ronald Cook [cookrl,,tda.com] --0015175cd2c2f8073d04b91d65af Content-Type: text/plain; charset=ISO-8859-1 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 have been 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 processes and 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% decrease in computational time. Ron On Thu, Feb 16, 2012 at 2:53 PM, Raphael Martinez raphaelmartinez1983++ gmail.com 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 303-940-2302 --0015175cd2c2f8073d04b91d65af Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Rapha

I have been running G09W calculations on a Windows XP syste= m using an Intel i7-2700K processor.=A0 The chip is normally clocked at 3.5= GHz, but we have been running calculations for several months now with the = system overclocked at 5GHz with no overheating problems.=A0 We see about 30= % decrease in computational time.=A0 Furthermore, G09W does not use hyperth= reading.=A0 So If you go into the task manager and select processes and rig= ht 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% decrease in comp= utational time.

Ron

On Thu, Feb 16, 2012 at 2:53 PM, = Raphael Martinez raphaelmartinez1983++gmail.co= m <owne= r-chemistry.]-[.ccl.net> wrote:

Sent to CCL by: "Raphael =A0Martinez" [raphaelmartinez1983:-:gmail.com]
Hi everyone:
If I have an Intel quad core, 16GB ram computer with either linux or Window= s, does it Gaussian uses all 4 cores if I request to do so in the input fil= e?
If not, what would be the best processor to have in a personal computer to = run Gaussian?
Thanks
RaphaI

-=3D This is automatically added to each message by the mailing script =3D-=
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--
Ronald L Cook
Princi= pal Scientist
TDA Research, Inc.
cookrl.]-[.tda.com
303-940-2302

--0015175cd2c2f8073d04b91d65af-- From owner-chemistry@ccl.net Thu Feb 16 20:34:00 2012 From: "willsd{:}appstate.edu" To: CCL Subject: CCL:G: Gaussian on a PC computer Message-Id: <-46318-120216202230-19525-WH5Ot1LEgx23bcA5RJ0LNw%server.ccl.net> X-Original-From: Content-Disposition: inline Content-Language: en Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Fri, 17 Feb 2012 01:10:03 GMT MIME-Version: 1.0 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" Date: Thursday, February 16, 2012 7:16 pm Subject: CCL:G: Gaussian on a PC computer To: "Williams, Steve " > 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 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 > 303-940-2302 > From owner-chemistry@ccl.net Thu Feb 16 23:37:00 2012 From: "Mike Towler mdt26]![cam.ac.uk" To: CCL Subject: CCL:G: CASINO 2.10 released Message-Id: <-46319-120216212706-27177-UxPxIym2qY4q1JJ2ImJ25Q*o*server.ccl.net> X-Original-From: "Mike Towler" Date: Thu, 16 Feb 2012 21:27:04 -0500 Sent to CCL by: "Mike Towler" [mdt26|cam.ac.uk] Dear CCL members, The Theory of Condensed Matter Group at Cambridge University's Cavendish Laboratory is pleased to announce a major new release of the CASINO quantum Monte Carlo software - version 2.10. CASINO is a sophisticated and highly optimized code for performing variational and diffusion Monte Carlo electronic structure calculations on finite and periodic systems containing - in the right circumstances - up to several thousand atoms (per molecule or per unit cell). The quantum Monte Carlo method has many attractive features for probing the electronic properties of real systems. Because it directly solves the many-body Schroedinger equation, as opposed to some other equation whose precise mathematical form is unknown, it is capable of consistently giving results of extremely high accuracy. Uniquely, it can also do this whilst exhibiting a favourable scaling of computational cost with system size (at best, quadratic). Furthermore, CASINO has been shown to exhibit effectively perfect parallel scaling to over 120000 computational cores, demonstrating that the technique is capable of exploiting to the full all current and projected hardware at the petascale and beyond. CASINO is supposed to take input from external codes using methods like DFT or Hartree-Fock and significantly 'improve' the accuracy of the answer. Currently the list of supported external codes includes: CASTEP, ABINIT, PWSCF/Quantum Espresso, Gaussian, CRYSTAL, GAMESS, TURBOMOLE, GP, and ADF. We are always interested in developing new interfaces for other codes, if anyone wishes to collaborate in such a project. Academic users may download the code free of charge from the following site: http://www.tcm.phy.cam.ac.uk/~mdt26/casino_library.html To do this you will need a username and password obtainable from me (mdt26 at cam.ac.uk) which will be released on receipt of a signed copy of the academic license agreement available here: http://www.tcm.phy.cam.ac.uk/~mdt26/academic_consent_form.pdf The authors of CASINO are Richard Needs, Mike Towler, Neil Drummond and Pablo Lopez Rios. Additional contributions have been made by D. Alfe, R.Q. Hood, Z.Radnai, A. Badinski, L. Anton, A.R. Porter, C. Pickard, G.Rajagopal, A. Ma, R.Maezono, R. Gaudoin, J.R. Trail, N.Hine, P.R.C. Kent, A.J.Williamson, B. Wood, G.J. Brown, M.D. Brown, K. Esler, A.J. Morris, N. Nemec, R.M. Lee, P. Seth and possibly others, for which we are grateful. For those seeking to learn about quantum Monte Carlo methods, an international summer school "Quantum Monte Carlo and the CASINO program" will be held in Vallico Sotto, Tuscany, Italy in August 2012 (as previously announced on this list). This will be preceded by a week-long research conference "Quantum Monte Carlo in the Apuan Alps" which anyone may apply to attend. See the PUBLIC_EVENTS page at http://www.vallico.net/tti/tti.html for details. Other resources =============== The CASINO home page: http://www.tcm.phy.cam.ac.uk/~mdt26/casino.html Recent review article 'Continuum variational and diffusion quantum Monte Carlo calculations' by R.J. Needs, M.D. Towler, N.D. Drummond, and P. Lopez Rios: http://www.tcm.phy.cam.ac.uk/~mdt26/papers/qmc_review.pdf Psi-k Highlight of the month article 'Petascale computing opens new vistas for quantum Monte Carlo' by M.J. Gillan, M.D. Towler and D. Alfe: http://www.tcm.phy.cam.ac.uk/~mdt26/papers/petascale_psik.pdf Detailed list of all changes to CASINO: http://www.tcm.phy.cam.ac.uk/~mdt26/casino/DIARY.txt Brief summary of new features and changes made to CASINO since the last release of the code: http://www.tcm.phy.cam.ac.uk/~mdt26/casino/CHANGES.txt Best wishes, Mike Towler, on behalf of the CASINO development team.