From chemistry-request@server.ccl.net Sat Jul 24 23:03:20 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA26271 for ; Sat, 24 Jul 1999 23:03:20 -0400 Received: from karplus0.harvard.edu (tammy.harvard.edu [128.103.92.198]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id WAA18776 for ; Sat, 24 Jul 1999 22:59:19 -0400 (EDT) Received: from topanga.harvard.edu (topanga [128.103.92.179]) by karplus0.harvard.edu (8.8.2/8.8.2) with ESMTP id XAA24740 for ; Sat, 24 Jul 1999 23:14:30 -0400 (EDT) Received: from localhost (qiang@localhost) by topanga.harvard.edu (8.8.2/8.8.2) with SMTP id WAA14930 for ; Sat, 24 Jul 1999 22:55:07 -0400 (EDT) Date: Sat, 24 Jul 1999 22:55:07 -0400 (EDT) From: Qiang Cui To: chemistry@www.ccl.net Subject: MP2 NMR with G98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, folks. I'm trying to perform a MP2 NMR calculation for a system without symmetry with 198 basis function. Since I can occupy only ~3GB disk space, I used maxdisk=350000000. And the run crushed with the following error msg: ________________________________________________________________________ Warning! MaxDisk= 350000000 but minimum for overlay 11= 551052171. WUsed= 56990699 WInt= 884224 WEnd= 277166592 Dk804= 153055008 Dk1111= 0 Dk1112= 493177248 MaxDsk= 350000000 LAFull= 68024448 LimDsk= 350000000 NUsed= 2144424555 1783083627 1230688875 189135467 176488247 883884651 In DefCFB: NBatch= 4, ICI= 36, ICA= 41, LFMax= 8 Large arrays: LIAPS= 326956032, LIARS= 766291968 words. Erroneous write. write 2816 instead of 786432. ________________________________________________________________________ Obviously, it wants more disk space.... I just want to confirm that the err msg simply tells me that I have to use a value in the maxdisk keyword which is larger than 551052171?? Any other tricks/suggestions? Thanks! ___________________________________________________________________________ Qiang Cui Dept. of Chem. _ __..-;''`--/'/ /.',-`-. Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_ 12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-, Cambridge, MA 02138 /<7' ; \ \ | ; ||/ /| | \/ |`-/,/-.,_,/') (617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\' (617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ | Fax: (617)-496-3204 `-' | -| =|\_ \ |-' | http://yuri.harvard.edu/~qiang __/ /_..-' ` ),' // ((__.-'((___..-'' \__.' 805 Mt. Auburn Street Apt. 35 Watertown, MA 02472 (617)-926-6027 __________________________________________________________________________