[molpro-user] About detailed error message for filled disk space

[Min Seung Kyu]

Thanks Peter for your reply.

I want to calculate CCSD(T) energies for several conformers.

The basis set size for one of the conformers is following.

--------------------------------------------------------------
  NUMBER OF PRIMITIVE AOS:         883
  NUMBER OF SYMMETRY AOS:          843
  NUMBER OF CONTRACTIONS:          577   ( 577A   )
  NUMBER OF CORE ORBITALS:          20   (  20A   )
  NUMBER OF VALENCE ORBITALS:       93   (  93A   )
--------------------------------------------------------------

Actually I finnished a calculation for one conformer with slightly smaller 
size. The basis size for this is

--------------------------------------------------------------
  NUCLEAR CHARGE:                  126
  NUMBER OF PRIMITIVE AOS:         809
  NUMBER OF SYMMETRY AOS:          773
  NUMBER OF CONTRACTIONS:          531   ( 531A   )
  NUMBER OF CORE ORBITALS:          18   (  18A   )
  NUMBER OF VALENCE ORBITALS:       85   (  85A   )
--------------------------------------------------------------

and it used  218.27 GB disk space for CCSD(T) calculation.

Could you guess required memory for the above case?

Thank you.

Sincerely, Min.

p.s. If you need more informations for that, I can tell you any.

-------------------------------Sig.---------------------------
Center for Superfunctional Materials, Department of Chemistry,
Pohang University of Science and Technology (POSTECH)

Mr. Seung Kyu, Min

Ph.D. Candidate

E-Mail: min0220 at postech.ac.kr
Tel.  : 82-54-279-5858
----------------------------------------------


On Thu, 6 Dec 2007, Peter Knowles wrote:

> fd=15 means that the error is on file 5, commonly used to store the 
> transformed 2-external Coulomb integrals.
> l=30892 is the length of the buffer being written at the failure point.
> p=... is the address on the file that you are writing to, in units of 8-byte 
> words.
>
> Unfortunately, most parts of Molpro do not look ahead to calculate total 
> memory and disk space requirements; furthermore such calculations are of 
> course not easy to do, and as you don't even say what kind of method you are 
> using, it's hard to help you with a prediction.
>
> Peter
>
> On 6 Dec 2007, at 04:49, Min Seung Kyu wrote:
>
>> Dear MOLPRO users,
>> 
>> Could you tell me about this error message in detail?
>> 
>> ------------------------------------------------------------------------------
>> 
>> Write error in iow_direct_write; fd=15, l=30982, p=788964613; write returns 
>> -1
>> 
>> ------------------------------------------------------------------------------
>> 
>> I know this message is about filled disk quota or space, but I want to know 
>> the details.
>> 
>> What do fd, l, and p mean?
>> 
>> Are there any messages about required hard disk space for the calculation?
>> 
>> Because my quota for scratch directory is limited, I want to know the 
>> required workspace size exactly.
>> 
>> Thanks alot.
>> 
>> Sincerely, Min.
>> 
>> -------------------------------Sig.---------------------------
>> Center for Superfunctional Materials, Department of Chemistry,
>> Pohang University of Science and Technology (POSTECH)
>> 
>> Mr. Seung Kyu / Min
>> 
>> E-Mail: min0220 at postech.ac.kr
>> Tel.  : 82-54-279-5858
>> --------------------------------------------------------------
>> 
>> 
>> 
>> 
>> 
>
> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff 
> CF10 3AT, UK
> Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
> WWW 
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>
>
>
>