ccsd(t) C1 structre geometry optimization error

[Elena Jakubikova]

Olga,

is it possible that the first server you used to run Aleksey's job runs 
Red Hat Linux and the other one is using some different operating
system? There is an issue with the support for large files (2GB and
larger) under RH Linux which seems to be Aleksey's problem. I think the
temporary file that stores the integrals just reached 2GB limit in his
calculation - that's why the error message.

Elena

On Thu, 30 Jan 2003, Olga Dmitrenko wrote:

> Dear Aleksey,
> 
> I wrote you that when I used molpro version 2000.1, I've got the
> same error msg for your job.
> 
> It's not problem of disk.
> 
> Then I went to another server which still has version 98.1, your job is
> running. At the momen t it does RHF-SCF (OPEN SHELL) iterations.
> 
> Best regards,
> Olga Dmitrenko
> 
> *******************************************
> * Dr. Olga Dmitrenko
> * Department of Chemistry and Biochemistry
> * University of Delaware, Newark
> * Delaware 19716, USA
> *******************************************
> 
> ----------
> >From: Aleksey Kuznetsov <kuznetsov at cc.usu.edu>
> >To: <molpro-user at molpro.net>
> >Subject: ccsd(t) C1 structre geometry optimization error
> >Date: Wed, Jan 29, 2003, 10:43 PM
> >
> 
> > Dear Molpro users,
> >
> > I'm trying to perform ccsd(t) geometry optimization and frequency
> > calculations for li3al4- structure with C1 symmetry. Input file looks like
> > this:
> >
> >  ***,li3al4-Cs_butterfly,
> >  memory,80,m
> >  gprint,basis,orbital
> >  geomtyp=xyz
> >  geometry={nosym;
> >  7
> >  This Li3Al4-butterfly structure
> >  Al,0.3596668819,-0.427279092,1.2918672482
> >  Al,0.3855193239,-0.5221602827,-1.3691583215
> >  Al,-1.3326860078,-1.9691921155,0.0089143085
> >  Al,0.7524128566,1.850531256,-0.0455627355
> >  Li,-1.8588311025,0.9288599899,0.633823052
> >  Li,0.3117413463,1.9448898006,2.543549272
> >  Li,0.8324665195,1.7546845577,-2.6836344894
> >  }
> >  basis=6-311+G*
> >  rhf;
> >  ccsd(t);
> >  optg;
> >  freq,
> >  print,low,imag
> >  put,molden,li3al4-butterfly_ccsdt_optGF.molden
> >
> >
> > However, the jobs terminated and quit with this error message:
> >
> >
> >  Eigenvalues of metric
> >
> >          1 0.574E-04 0.769E-04 0.159E-03 0.171E-03 0.242E-03 0.339E-03
> > 0.409E-03 0.462E-03
> >
> > wrabsf: Error in writing to file T1100023226.TMP (unit 11), 8192 words at
> > word offset 268431360
> >
> >  ERROR EXIT
> >
> >
> >  ***************************************************************************
> > *******************************************************
> > wrabsf: Error in writing to file T1100023226.TMP (unit 11), 8192 words at
> > word offset 268431360
> >
> >  ERROR EXIT
> >
> >  RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
> >
> >  EMERGENCY STOP
> >
> >
> > Could anybody please help me with this calculation? I cannot understand
> > where error could be hidden.
> >
> > Thank you very much in advance.
> >
> > Sincerely,
> > Aleksey Kuznetsov. 
>