From owner-nwchem-users Sat Mar 23 20:25:10 2002 Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.8.8+Sun/8.8.5) id UAA23411 for nwchem-users-outgoing; Sat, 23 Mar 2002 20:23:28 -0800 (PST) Date: Sat, 23 Mar 2002 20:23:07 -0800 From: Wibke Sudholt Subject: DFT job failed (fwd) To: nwchem-users@emsl.pnl.gov, nwchem-support@emsl.pnl.gov Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi again, thanks for several fast replys! The job seemed to have run out of memory. Best regards, Wibke Sudholt University of California, San Diego wibke@sdsc.edu ---------- Forwarded message ---------- Date: Sat, 23 Mar 2002 19:51:48 -0800 From: Wibke Sudholt To: nwchem-users@emsl.pnl.gov, nwchem-support@emsl.pnl.gov Subject: DFT job failed Hi NWChem users/supporters, I ran a B3LYP optimization on an organic molecule with more than 300 "ao basis" functions (cartesian 6-31G* plus some diffuse and hydrogen polarization functions) and using Ahlrichs Coulomb fitting "cd basis" combined with a "fine" grid in a semidirect fashion on a Linux cluster with NWChem 4.0.1. After printing the first SCF step the job fails with the output and error messages ------------------------------------------------------------------------ dft_fitvc: cannot allocate scr 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 124: task dft optimize ------------------------------------------------------------------------ 0:0:dft_fitvc: cannot allocate scr:: 0 0: ARMCI aborting 0 (0). and 0:0:dft_fitvc: cannot allocate scr:: 0 Last System Error Message from Task 0:: Numerical result out of range 0: ARMCI aborting 0 (0). system error message: Numerical result out of range What went wrong? Many thanks for any help, Wibke Sudholt University of California, San Diego wibke@sdsc.edu