From chemistry-request@server.ccl.net Wed Jan 2 07:33:25 2002 Received: from hamiltonian.chem.cornell.edu (IDENT:tr44lm7IiYRj4kWutbUFGegImzjhX8KH@[128.253.229.83]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g02CXPS14867 for ; Wed, 2 Jan 2002 07:33:25 -0500 Received: from localhost (marketa@localhost) by hamiltonian.chem.cornell.edu (8.11.6/8.11.2) with ESMTP id g02CW3K05492 for ; Wed, 2 Jan 2002 07:32:03 -0500 Date: Wed, 2 Jan 2002 07:32:03 -0500 (GST) From: To: Subject: Summary: g98/linux: a disk usage problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, the responses to my "disk usage problem" question could be summarized as: The MaxDisk parameter is a true maximum only for MP2 energy and gradient calculations, but not for MP2 NMR properties. For correlated energy calculations in general, the experience shows that the input "MaxDisk" parameter has to be significantly lower than the true disk space available (sometimes as little as 1/2 of the available disk) to get the job through. A summary of the responses is given below; many thanks to Gaussian Customer Service, Mark Sayes, Laurence Cuffe, Juan Pablo Senosiain, Wang Dongqi, and Mark Russel for their help. Marketa -------- Date: Thu, 20 Dec 2001 09:14:20 -0500 (EST) From: Cust. Service Doug Reply-To: gaussian.com!help%gaussian.com@gaussian.com To: uunet!hamiltonian.chem.cornell.edu!marketa%gaussian.com@uunet.uu.net Subject: Re: CCL:g98/linux: a disk usage problem Marketa, The MaxDisk input parameter is a true maximum only for MP2 energy and gradient calculations where it is almost always possible to choose and algorithm which can reduce the disk below MaxDisk. The MP2 Freq MP2 NMR and post MP2 calculations have some choices but must store the MO integrals and then do batches on the remaining disk so there is a disk threshold below which you cannot go and do the calculation. Based on what you show here you have hit that limit. All the input limits seem to have been recognized and the program is simply in need of more disk. What platform are you using and how big is the system? On some systems it might be possible to augment your disk and go forward. Also which revision of G98 are you using? ------ Date: Thu, 20 Dec 2001 09:08:56 +0100 From: Mark Saeys To: "'marketa@hamiltonian.chem.cornell.edu'" Subject: RE: g98/linux: a disk usage problem I have the same problem with large MP2 calculations and with CCSD(T) calculations as well. I usually set MaxDisk fairly low -much lower than the amount of rwf-files I allocated (sometimes only half of that). G98 looks at the MaxDisk to choose the algorithm it uses, but does violate MaxDisk. If you put MaxDisk too low, the calculation will abort quite quickly. Unfortunately, that is not a very elegant way-if you find a better solution, please let me know. Best Regards, Mark -------- Date: Thu, 20 Dec 2001 14:34:30 -0800 From: Juan Pablo Senosiain To: marketa@hamiltonian.chem.cornell.edu Subject: Re: CCL:g98/linux: a disk usage problem Hi Marketa, I've had similar problems running large QCISD(T) calculations in the past. These are some of the things that I've learned: - the MaxDisk keyword doesn't always work - for some reason some file systems don't allow files 2GB or larger, but you shouldn't have any problems if you specified filelengths less than this, such as 2040MB. - in trying to specify many RWF files, I've been limited to the number of files I can write in an 80 character line. I think this is not the case for the newer Gaussian revisions (e.g. Rev A9) which allow lines to be up to 500 characters in length - using SCF(direct) eliminates the necessity of storing the AO's, saving some space on disk. - transformation=semidirect reduces the disk requirements. good luck. Juan Pablo --------- Date: Wed, 19 Dec 2001 18:09:16 +0000 From: Laurence Cuffe To: marketa@hamiltonian.chem.cornell.edu Subject: Re: CCL:g98/linux: a disk usage problem In g94 the keyword would have been MP2=(veryStingy), however even when this worked an MP2 job would look for more diskspace than the maxdisk limitation if it needed it. so the behaviour your seeing is probably not a compilation problem. Do you have a %MEM directive in your input file or your Default.route file? try setting this to the largest value you can as gaussian often assumes if its not told otherwise that there is very little physical memory available. that's about all I can think off except trying MP2=FullDirect but unless you have lots of RAM I wouldn't be optimistic about this working. Hope this helps All the best Laurence Cuffe --------- Date: Thu, 20 Dec 2001 20:16:33 +0800 From: wangd To: marketa@hamiltonian.chem.cornell.edu Subject: RE: CCL:g98/linux: a disk usage problem hi, Marketa, First, please confirm that you have enough disk space. If that is true, try %RWF=a,1800MB,b,1800MB,c,1800MB,d,1800MB,e,1800MB,f,1800MB,g,-1 It should work. Good luck! Wang Dongqi Wang Dongqi Department of Chemistry, University of Hong Kong, Pokfulam Road, Hong Kong Tel:(852)28598947 -------- Date: Wed, 19 Dec 2001 16:32:46 +0000 (GMT) From: Mark Russell To: marketa@hamiltonian.chem.cornell.edu Subject: Re: CCL:g98/linux: a disk usage problem > MaxDsk= 1610612736 LAFull= 434653128 LimDsk= 1610612736 I think that MaxDsk is displaying its requirements in words not bytes, so you have to multiply the number by 8 to get the space in bytes - around 12 gigabytes I think! ;-) > my disk capacity). Is there a stronger way of telling the code how much disk > can be used, or can this be a compilation-related problem? Many thanks > for any hint. I think that Gaussian will use whatever amount of space it needs, but will try to keep within the limits that you set. However, if it needs to use more than you tell it, then it will use whatever it wants. If you find out from someone on the list about a stronger way of limiting the usage, then I'd be interested in the information as well. Cheers, Mark Russell From chemistry-request@server.ccl.net Wed Jan 2 11:24:59 2002 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g02GOxS20702 for ; Wed, 2 Jan 2002 11:24:59 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id LAA19113; Wed, 2 Jan 2002 11:24:25 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Wed, 02 Jan 2002 11:24:58 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GPB00DN8JZS9Q@lvlmail.unitedcatalysts.com>; Wed, 02 Jan 2002 11:19:04 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Wed, 02 Jan 2002 11:23:23 -0500 Content-return: allowed Date: Wed, 02 Jan 2002 11:23:12 -0500 From: "Shobe, Dave" Subject: RE: prediction of DeltaG (solv) from octanol To: "'Teodorico Ramalho'" Cc: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629D01C157EF@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g02GOxS20703 What you need is the dielectric constant for 1-octanol. But (and this is for general CCL consumption) I am a bit skeptical that dielectric-continuum models are useful for surfactantlike solvents such as 1-octanol. Any comments? --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Teodorico Ramalho [mailto:teo@epq.ime.eb.br] Sent: Friday, December 28, 2001 8:27 PM To: chemistry@ccl.net Subject: CCL:prediction of DeltaG (solv) from octanol Hi CCL's, I would like of make solvation calculation utilised PCM model with G98w, OCTANOL 1. This solvent is not defined to this type calculation. I used keyword: EPS to define dielectric constant and RSOLV to define solvent radius of ocatanol. However, the DeltaG (solv) no was calculed. Anybory know how I make to obtain DeltaG (solv) to some molecules in octanol with pcm model from G98 rev A11. Thank you for help me. With kind regards, Teodorico C. Ramalho.