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

[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:

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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
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