From chemistry-request(+ at +)ccl.net Wed Jul 23 09:07:41 2003 Received: from webmail.mta.ca (rash.mta.ca [138.73.1.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6ND7fjq023044 for ; Wed, 23 Jul 2003 09:07:41 -0400 Received: from nobody by webmail.mta.ca with local (Exim 4.04) id 19fJLX-0000W0-00 for chemistry-.at.-ccl.net; Wed, 23 Jul 2003 10:07:55 -0300 Received: from 138.73.24.161 ( [138.73.24.161]) as user srwhttl-.at.-mailserv.mta.ca by webmail.mta.ca with HTTP; Wed, 23 Jul 2003 10:07:55 -0300 Message-ID: <1058965675.3f1e88ab1cdee-.at.-webmail.mta.ca> Date: Wed, 23 Jul 2003 10:07:55 -0300 From: srwhttl-.at.-mta.ca To: chemistry-.at.-ccl.net Subject: Gaussian Error MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-Originating-IP: 138.73.24.161 CCL, This error has came up with various calculations, all having to do with a DNA triplex BSSE calculation that has at least one base with ghosted atoms. It has also came up with someone else not working with DNA triplexes. I have tried adjusting the number of processors and also the memory being used, to no avail. I am running the calculations in parallel with Linda, over 8-16 processors. Here is the error message that comes up at the end of the file: "Warning! Spurious integrated density: NE= 136 NElCor= 0 Integral= 351.75570 Tolerance=1.00D-03 Consistency failure #2 in CalDSu. Error termination via Lnk1e in /usr/local/gaussian/g98/linda-exe/l502.exel." Thanks Sarah Whittleton Mount Allison University