From chemistry-request#* at *#ccl.net Fri Jan 30 00:17:09 2004 Received: from brass.metals.hope.edu (brass.metals.hope.edu [198.110.98.36]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i0U5H8U7022183 for ; Fri, 30 Jan 2004 00:17:08 -0500 Received: from hope.edu ([198.110.98.17]) by brass.metals.hope.edu (SAVSMTP 3.1.1.32) with SMTP id M2004013000153811119 ; Fri, 30 Jan 2004 00:15:38 -0500 Received: from hope.edu [65.42.185.115] (matthew.zwier~at~hope.edu) by hope.edu; Fri, 30 Jan 2004 00:16:27 -0500 X-WM-Posted-At: hope.edu; Fri, 30 Jan 04 00:16:27 -0500 Message-ID: <4019E946.7020306~at~hope.edu> Date: Fri, 30 Jan 2004 00:19:02 -0500 From: Matthew Zwier Reply-To: matthew.zwier~at~hope.edu User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.4) Gecko/20030624 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Eric Hu CC: chemistry~at~ccl.net Subject: Re: CCL:g98 error References: <20040130011228.81604.qmail~at~web60108.mail.yahoo.com> In-Reply-To: <20040130011228.81604.qmail~at~web60108.mail.yahoo.com> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=2.6 required=7.0 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Eric, What architecture are you running G98 on? If it's a 32-bit platform and not specially (and officially-unsupported-ly) compiled, your SCR, INT, RWF, and D2E files are each limited to 2GB. The number given is probably wraparound error as G98 increments its file pointer past the ~2*2^31 position. You can work around this as follows with Link 0 command: %rwf=rwf01,2047MB,rwf02,2047MB,rwf03,2047MB... and so on, just so you don't total more than 16GB for each of %rwf, %int, %d2e, and %chk. You can also try adding MaxDisk keywords to your route line (# method/basis ... ... MaxDisk=2040MB). I've been bitten by this before, and used both solutions successfully, though the most efficient thing to do would be find a friend at an institution with a 64-bit supercomputer ... Good luck! Matt Zwier Hope College Eric Hu wrote: >Hi I am doing a frequency calculation with >b3lyp/6-31++g**. I got the following error message >although I have plenty of disk space: > > 99 vectors were produced by pass 10. > 99 vectors were produced by pass 11. > 99 vectors were produced by pass 12. > 99 vectors were produced by pass 13. > 99 vectors were produced by pass 14. > 90 vectors were produced by pass 15. > 49 vectors were produced by pass 16. >Erroneous write during file extend. write 188415 >instead of 4096 >Probably out of disk space. >Write error in NtrExt1 > >Eric > >