problem with single-point calculations

[Peter Knowles]

You've hit a 2Gbyte limit on disk I/O. Possible solutions might include
a) ensure the program is built with large file support, and that the
kernel/run time support this.
b) run instead on a 64-bit machine
The latest version of Molpro prints a more informative diagnostic, and is
not held up at the 16Gbyte disk limit for atomic-orbital integrals, but this
isn't the issue with this problem, I believe.
Peter

--
Prof. Peter J. Knowles
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT,
UK
WWW http://www.tc.bham.ac.uk/~peterk/

----- Original Message -----
From: "Aleksey Kuznetsov" <kuznetsov at cc.usu.edu>
To: <molpro-user at molpro.net>
Sent: Monday, November 18, 2002 4:16 PM
Subject: problem with single-point calculations


> Dear Molpro users,
>
> I tried to perform single-point calculations for the Li3Al4- structure
using
> CCSD(T) method with 6-311+G(2df) basis set. The input was as follows:
>
>  ***,Li3Al4-fork_CCSD
>  memory,40,m
>  gprint,basis,orbital
>  geomtyp=xyz
>  geometry={
>  7
>  This is 1-point CCSD(t)/6-311+G(2df) calc
>  al,0.068231,-1.644851,1.285612
>  al,0.068231,-1.644851,-1.285612
>  li,0.068231,0.917708,-2.423929
>  li,0.068231,0.917708,2.423929
>  li,1.925753,0.081944,0.0
>  al,-1.052665,0.427464,0.0
>  al,0.440308,2.419770,0.0
>  }
>  basis=6-311+G(2df)
>  rhf,56,1,0;
>  rccsd(t);
>
>
> But the job stopped giving these lines in the output finally:
>
>  ...Eigenvalues of metric
>
>          1 0.340E-04 0.730E-04 0.130E-03 0.175E-03 0.224E-03 0.326E-03
> 0.477E-03 0.498E-03
>          2 0.877E-04 0.166E-03 0.194E-03 0.213E-03 0.456E-03 0.707E-03
> 0.894E-03 0.165E-02
>
> wrabsf: Error in writing to file T1100004883.TMP (unit 11), 8192 words at
> word offset 268428288
>
>  ERROR EXIT
>
>
>
***************************************************************************
> *******************************************************
> wrabsf: Error in writing to file T1100004883.TMP (unit 11), 8192 words at
> word offset 268428288
>
>  ERROR EXIT
>
>  RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
>
>  EMERGENCY STOP
>
>
> How could this problem be solved? I'll greatly appreciate any advice.
>
> I attached output file of this job to my message.
>
> Thank you very much in advance.
>
> Sincerely Yours,
> Aleksey Kuznetsov.
>
>
>