[molpro-user] How to solve the I/O error?

[Peterson, Kirk]

My first guess with this error is that you ran out of disk space in the scratch directory.

regards,

-Kirk


> On Apr 12, 2018, at 7:54 PM, der Anbeter des Geistes <945129408 at qq.com> wrote:
> 
> Dear Molpro' users
> I ran a SCF calculation by DKH Hamilition. After the Computing Douglas-Kroll integrals, the program exit and suggest that 
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 6528397602.     BUFFER LENGTH:  32768
>  NUMBER OF SEGMENTS: 137  SEGMENT LENGTH:   47998710      RECORD LENGTH: 262144
> 
>  Memory used in sort:      48.29 MW
> 
>  ERROR WRITING        32768 WORDS AT OFFSET 6930268160. TO FILE24  IMPLEMENTATION=eaf  FILE HANDLE=     3  IERR= -1999
>  ? Error
>  ? I/O error
>  ? The problem occurs in writew
> 
> My input file is 
> ***,KX781
> memory,500,m
> file,2,KX781.wfu,new
> 
> gprint,basis,orbital,civector;
> gthresh,printci=0.05;
> 
> geometry={angstrom,noorient;
>  ……
>  }
> 
>   basis={…… }
> 
> dkroll=1
> dkho=2
> 
> {rhf;
> occ,126;
> closed,119;
> wf,247,1,5;
> save,2100.2;
> }
> 
> put,molden,KX781.molden
> 
> Since no old wfu was used why appears the I/O error? Could you tell me how can I solve this problem？ Thanks very much
> 
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