CCL: W:help with job termination
- From: Terry Frankcombe
<T.Frankcombe()chem.leidenuniv.nl>
- Subject: CCL: W:help with job termination
- Date: Wed, 05 Oct 2005 11:09:19 +0200
Sent to CCL by: Terry Frankcombe [T.Frankcombe],[chem.leidenuniv.nl]
>
> Sent to CCL by: "Ayorinde S Hassan" [ayo_hassan]|[yahoo.com]
> I would like some help with a job am running. The job terminates with the
fol
lowing message: "The electronic state of the initial guess is 4-A.
> <S**2> of initial guess= 3.7500
> Defaulting to unpruned grid for atomic number 66.
> Gradient too large for Newton-Raphson or scaled steepest descent --
> use steepest descent instead.
> Erroneous write. write 23584 instead of 80000.
> fd = 5" I would appreciate any help or suggestion .
Ayorinde
Assuming you're talking about Gaussian (a rather big assumption), this error
typically means you are beyond your scratch capabilities. So either your
scratch space is full/broken or your RWF is bigger than the OS limit (often 2
or 16 GB). In the latter case try MaxDisk or splitting your RWF into
size-limited chunks.
--
Dr Terry Frankcombe
LIC / Theoretical Chemistry
University of Leiden
Postbus 9502, 2300 RA Leiden, The Netherlands
Ph. +31 71 527 4533 Fax +31 71 527 4397
<T.Frankcombe.%%.chem.leidenuniv.nl>