Memory deallocation problem with RASSCF, running MOLCAS 6.3


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Posted by Dalal Kanan on November 11, 2008 at 16:24:11:

Hello,
I am attempting to run the RASSCF Module on a very large number of Ras3 orbitals (60). There is no symmetry imposed on my system.

Upon my first try, I received an error that said that the # of orbitals exceeded the allowed limit. This was the error:

***
SKICKJ : Too many orbs : > MXPTSOB
N, MXPTSOB 60 35
Location: lucia_util/skickj
***

I proceeded to increase the threshold for MXPTSOB to 70 in order to accommodate my calculation. The calculation is now able to run for 8 iterations before it crashes.

I received this error message:

***
grabit: MOLCASMEM is 4096
MA failed to release the memory block for further use.

Memory allocation map
---------------------

FldNam VarTyp ID Length iPos
- - - - - - - - - - - - - - - - - - - - - - - - -
IP_DUM REAL 0 1 30115154
IP_IDUM INTE 1 1 30115167
AW REAL 2 1 30115180
***
and so on

It also says:
The parameters of the last call to GetMem were:
Name =DENS_M
FldNam=LVEC
VarTyp=INTE
Key =FLUS
Length= 1
iPos = 46451503

Thank you for your assistance.
Dalal



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