From owner-chemistry "-at-" ccl.net Thu Nov 6 04:38:01 2008 From: "Jean-Christophe Poully poully[A]galilee.univ-paris13.fr" To: CCL Subject: CCL:G: Failure calculation of electronic density by G98 Message-Id: <-38046-081106040334-2081-Cum0eCzNR5fOwcIUU/cP+Q- -server.ccl.net> X-Original-From: Jean-Christophe Poully Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1"; format=flowed Date: Thu, 06 Nov 2008 10:03:14 +0100 Mime-Version: 1.0 Sent to CCL by: Jean-Christophe Poully [poully|*|galilee.univ-paris13.fr] I see only two possibilities: _ Choosing a lower-cost computational method, _ Submitting your=20 calculation on a cluster in order to run parallel=20 calculations and increase memory. The first one can include QM/MM method, depending=20 on which information you want to get. To my=20 knowledge, only MM or semi-empirical methods can=20 treat all the atoms for such a big molecule on a single PC. Have a nice day! JC Poully At 02:06 06/11/2008, you wrote: >Sent to CCL by: "Yi-wen Dong" [typ2469]*[163.com] >Dear Dr. JC Poully, > >Thank you for your replying. >I have difficult in increasing the memory, as=20 >when the %mem is increased to over 1550 mw, the=20 >calculation crashs immediately on my Dell 450=20 >computer. On the other hand the maxdisk has a=20 >limit of 2 GB for G98 (1960mw correspond to 1.6=20 >GB), thus the possibility of increasing the=20 >memory and maxdisk appear to impossible for this=20 >very large molecule (about 350 atoms). Would you=20 >like to tell me further suggestions for me about=20 >the failur calculation? Thank you very much! > >Best wishes! > >Dr. Y.-w. Dong > > > >-=3D This is automatically added to each message by the mailing script =3D-Jean-Christophe Poully Doctorant dans l'=E9quipe AMIBES Laboratoire de Physique des Lasers Institut Galil=E9e 99, avenue JB Cl=E9ment 93430 VILLETANEUSE Bureau B002 0149403853=20