From owner-nwchem-users@emsl.pnl.gov Thu Jul 28 12:07:51 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j6SJ7piM014522 for ; Thu, 28 Jul 2005 12:07:51 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j6SJ7pqs014521 for nwchem-users-outgoing; Thu, 28 Jul 2005 12:07:51 -0700 (PDT) Date: Thu, 28 Jul 2005 15:06:34 -0400 From: Vasiliy Znamenskiy Subject: Re: aoints In-reply-to: <42E7BDCC.3060707@dartmouth.edu> To: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-Mailer: CommuniGate Pro Web Mailer v.4.0.5 Content-type: text/plain; charset=windows-1251; format=flowed Content-transfer-encoding: 8bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk About the "a" : My working directory is a hugest storage in computer. Question is following: why all these files have been saved and a collected during the calculation. I think, only a last file is needed to continue calculations. It should be in NWCem some key word to delete old files. On Wed, 27 Jul 2005 13:01:00 -0400 Ed wrote: >Hi Vasily, > Your best bet, from my experience, is either to: > >a) use scratch_dir directive to change the location for >storage of these files to a place with a huge storage >capability >b) run using the "direct" option in your dft section, >then it won't create these files, and will instead >recalculate the integrals on the fly > >-Ed Sanville > >Vasiliy Znamenskiy wrote: > >>Hi, All: >> >>Several automatically generated files with extension >>like >>.aoints.0x009 very quickly overfill working directory >>when Nwchem >>optimization is running in my linux computer, so Nwchem >> do crash. How >>can I avoid this situation? >> > > Vasiliy S. Znamenskiy Home Phone: 1(718) 238-0957 Cell Phone: 1(917)532-4377 Work Phone: 1(212)650-6034 Home Address: 52 92nd St. Apt. 6C Brooklyn, NY, 11209