From chemistry-request: at :server.ccl.net Sat Feb 9 11:55:33 2002 Received: from zeta.qmw.ac.uk ([138.37.6.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g19GtXc21036 for ; Sat, 9 Feb 2002 11:55:33 -0500 Received: from alpha.qmw.ac.uk ([138.37.6.1]) by zeta.qmw.ac.uk with esmtp (Exim 3.32 #1) id 16ZamW-0004My-00 for CHEMISTRY-!at!-ccl.net; Sat, 09 Feb 2002 16:55:20 +0000 Received: from newton.chem.qmw.ac.uk ([138.37.52.163] helo=qmul.ac.uk) by alpha.qmw.ac.uk with esmtp (Exim 3.12 #1) id 16ZamV-0001b0-00 for CHEMISTRY # - at - # ccl.net; Sat, 09 Feb 2002 16:55:19 +0000 Sender: pascal ^%at%^ ccl.net Message-ID: <3C655476.C139AE61 -A_T- qmul.ac.uk> Date: Sat, 09 Feb 2002 16:55:19 +0000 From: Pascal Boulet Organization: Queen Mary, University of London X-Mailer: Mozilla 4.78C-SGI [en] (X11; I; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: Pb running NWChem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I'm a new user of NWChem and I have a problem to run it. Obviously something is wrong in my input file which begins with: start texas echo scratch_dir /tmp/uqpascal/NWCHEM title "texas clay optim" geometry units an zmatrix o1 si2 1 sio2 o3 2 osi3 1 osi2o3 al4 1 alo4 2 alosi4 3 dih4 etc... NWChem dumps correctly the input file into the output file. Then come the copyright information, the job information, the memory information and the directory information sections. All these sections are ok. Then I have the following lines: NWChem Input Module ------------------- ------------------------------------------------------------------------ input_title: title ; 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 5: title "texas clay optim" ------------------------------------------------------------------------ 0:0:input_title: title ; <title>: 0(0) In the error file I only get: 0:0:input_title: title ; <title>: 0(0) system message: Error 0 All ideas about how to solve the problem are welcome. Thanks in advance, Pascal -- Dr. Pascal Boulet Queen Mary, University of London Centre for Computational Science Department of Chemistry Mile End Road London, E1 4NS UK Phone: (+44) (0)20 7882 7759 fax: (+44) (0)20 7882 7794