[molpro-user] Molpro MP2 Optimization Dies with Memory Allocation Error

[Hans-Joachim Werner]

Dear Seth,
I can reproduce your error using 2010.1. The error can be avoided by adding
 set,seward_mem=3000000
somewhere at the beginning of your input.
Best wishes
Joachim 
 
Am 26.10.2011 um 23:22 schrieb Seth Olsen:

> 
> Hi MOLPROers,
> 
> I have been getting a strange error when I try to run a ground state geometry optimization with mp2.  It is strange, because I do this sort of run all the time, and with molecules at least as large as this one.  The error does not seem to be due to input.  I have rewritten the input file using other inputs that I know to work, and have changed the input geometry as well, with the same strange result.  Changing the requested memory also does not seem to help.  The program ends with:
> 
> No memory left in getmem. Have:               19>19075   Need:
>               2030753
> 
> GETMEM ERROR IN GETMEM  k2  Allo
> 
>  Memory allocation map
>  ---------------------
> 
>  FldNam   VarTyp            ID   Length     iPos
>  - - - - - - - - - - - - - - - - - - - - - - - -
>  INFO^@^@^@^@  REAL 17592046199083     5695*********
>  SPHE8???  REAL 17592046204779       46*********
>  HERR^Q^@^@^@  REAL 17592046204826       55*********
>  HERW^Q^@^@^@  REAL 17592046204882       55*********
>  TMAX1/li  REAL 17592046204938        5*********
>  DDX 1/li  REAL 17592046204944        5*********
>  IMAP1/li  INTE 17592046204950     4851*********
>  IX0 \227^@^@^@  REAL 17592046209802      162*********
>  IMAP\227^@^@^@  INTE 17592046209965     6602*********
>  IX0 ?^@^@^@  REAL 17592046216568      196*********
>  IMAP?^@^@^@  INTE 17592046216765     5635*********
>  IX0 \237^@^@^@  REAL 17592046222401      173*********
>  IMAP\237^@^@^@  INTE 17592046222575     6337*********
>  IX0 ?^@^@^@  REAL 17592046228913      211*********
>  IMAP?^@^@^@  INTE 17592046229125     5027*********
>  IX0 ?^@^@^@  REAL 17592046234153      180*********
>  CFFR?^@^@^@  REAL 17592046234334     2268*********
>  CFFR?^@^@^@  REAL 17592046236603     5488*********
>  CFFR\235?^B^R  REAL 17592046242092     7266*********
>  CFFR\200o?\220  REAL 17592046249359    11816*********
>  CFFR?\235F  REAL 17592046261176    12600*********
>  HERR^P\216\234\206  REAL 17592046273777       15*********
>  HERW^P\216\234\206  REAL 17592046273793       15*********
>  ISD ئ??  INTE 17592046273809     1387*********
>  IGAT^A^@^@^@  REAL 17592046275197      160*********
>  IGAS^A^@^@^@  REAL 17592046275358       56*********
>  ISOS G?^B  INTE 17592046275415      566*********
>  AUXB G?^B  REAL 17592046275982        8*********
>  MEMR G?^B  REAL 17592046275991     1620*********
>  MEMIPo?^P  INTE 17592046277612      162*********
>  HRRM????  REAL 17592046277775     2232*********
>  K2  ̽^R?  REAL              0  2030752        0
> 
> GLOBAL ERROR fehler on processor   0
> 
> I attach the complete output file (which mirrors the input) in gzipped form below, for reference:
> 
> <pi.mp2.pvdz.opt.out.gz>
> 
> Does anyone have any ideas?
> 
> Many Thanks,
> 
> Seth
> 
> 
> ---------------------------------------------------
> Seth Olsen
> ARC Australian Research Fellow
> 6-431 Physics Annexe
> School of Mathematics and Physics
> The University of Queensland
> Brisbane QLD 4072 Australia
> seth.olsen at uq.edu.au
> +61 7 3365 2816
> ---------------------------------------------------
> Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland
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