Memory deallocation problem with RASSCF, running MOLCAS 6.3


[ Molcas user's WWWBoard ]

Posted by Dalal Kanan on November 11, 2008 at 16:32:30:

Hello, I am attempting a RASSCF (I am effectively using it to get an SDCI wavefunction) on a system with no symmetry imposed. I would like the active space to contain 60 Ras3 orbitals, well above the limit of 35 set within the code.

I have increased the 35 limit to accommodate my calculation. It runs for 8 iterations and then crashes due to what seems to be a memory deallocation problem.

Here is the error:

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

etc. etc.
- - - - - - - - - - - - - - - - - - - - - - - - -
The parameters of the last call to GetMem were:
Name =DENS_M
FldNam=LVEC
VarTyp=INTE
Key =FLUS
Length= 1
iPos = 46451503


THANK YOU.
DK




Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]