From owner-chemistry@ccl.net Wed Jan 30 11:59:00 2013 From: "Errol Lewars elewars- -trentu.ca" To: CCL Subject: CCL:G: Facing difficulty in running g03 peogramm Message-Id: <-48157-130130095716-14362-kepWK1I8SItPhOMRcYy/YA^server.ccl.net> X-Original-From: Errol Lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 30 Jan 2013 09:57:20 -0500 MIME-Version: 1.0 Sent to CCL by: Errol Lewars [elewars%%trentu.ca] 2013 Jan 30 First, does your system calculate anything faster than a "very long time"? I found that on an aging computer the parent coumarin (C9H6O2, 11 heayy atoms--a quick indication of "size") took 7 minutes for a HF/6-31G* and 8 minutes for a B3LYP/6-31G* opt/freq. Second, the time for a job depends heavily on the method (HF, DFT and the functional, MP2, CCSD(T), etc., etc.) and the basis set (6-31G*, 6-311+G**, etc., etc.). You might start with a modest method/basis like HF/6-31G* and expect the time to rise steeply with significant increases in the computational level. And of course you have to decide from the literature or your experimentation what accuracy in dipole moment you need. E.Lewars == Mehboob Alam mehboob.cu(~)gmail.com wrote: > Hi Manjunath Wari, > > I'll suggest that you to use all the processors present in your CPU > (eg. for quadcore system you can use %nprocshared=4 as the first line > of your input). And if you are running parallel then use lindaworkers > to call several (available) nodes for your job. It will surely > increase the speed of your calculations. %nprocshared keyword can be > used for both serial and parallel jobs. > > Hope it will help. > > With best regards, > Mehboob > > On Tue, Jan 29, 2013 at 7:44 PM, Gkourmpis, Thomas > Thomas.Gkourmpis,borealisgroup.com > > wrote: > > James what you are asking is impossible to answer as it depends on > a number of parameters like the type of computer you use, the size > of your system and the level of accuracy (theory and/or basis set) > you want your results to have. > > Traditionally for the same system and basis set HF is faster than > DFT and DFT is faster than CCSD (the later one coincidentally is > an expensive method) > > I am sorry I cannot provide a more comprehensive answer but in > reality you are constrained by the parameters I have outlined above. > > Regardless I hope this helps > > Thomas > > Thomas Gkourmpis > Researcher- Innovation & Technology > > Borealis AB | SE-444 86 Stenungsund | Sweden > Tel. +46 303 205 576 | Mobile +46 766 378 106 | Fax +46 303 866 49 > www.borealisgroup.com | 556078-6633 > | Swedish Companies Registration Office > > thomas.gkourmpis]-[borealisgroup.com > > > ___________________________________ > Borealis - Shaping the Future with Plastics > > *From:*owner-chemistry+thomas.gkourmpis==borealisgroup.com > ]-[ccl.net > [mailto:owner-chemistry+thomas.gkourmpis > ==borealisgroup.com > ]-[ccl.net ] *On Behalf > Of *J D Whitfield jdwhitfield * gmail.com > *Sent:* Monday, January 28, 2013 8:30 PM > *To:* Gkourmpis, Thomas > *Subject:* CCL:G: Facing difficulty in running g03 peogramm > > What method are you using (e.g. HF, DFT, CCSD, etc)? This can > make a big difference in the run-time. Also what qualifies as a > "very long time"? > > James > > > -- > > > Dr. J. D. Whitfield > > VCQ Postdoctoral Fellow > > Vienna Center for Quantum Science and Technology > > email: james.whitfield() univie.ac.at > > > web: homepage.univie.ac.at/james.whitfield > > > On Mon, Jan 28, 2013 at 12:03 PM, Manjunath Ningappa Wari > sm5wari^^^gmail.com > wrote: > > > Sent to CCL by: "Manjunath Ningappa Wari" [sm5wari^^gmail.com > ] > I am calculating dipole moment in ground state for coumarine > molecules using > g03 program. It is taking very long time to calculate, so plz > suggest me how to > run faster the g03 program. > > Thanking you > Manjunath Wari > Dept of Physics > Karnatk University > Dharwad. > > e-mail: sm5wari_._gmail.com > > > > -= This is automatically added to each message by the mailing > script =-
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