Posted by Matthias Mehring on June 17, 2008 at 16:22:10:
In Reply to: Re: memory release problem on CCSORT posted by Valera Veryazov on May 23, 2008 at 10:01:35:
Hi,
I also get this error during the run of a geometry optimization with a testsystem on the SCF level.
The small system consists of three atoms, 36 electrons and 47 basis functions. The calculations were run in C2v symmetry.
Using the slapaf without any definition of internal coordinates works fine, the optimization converges in 6 iterations.
Determing some Internals (including the vary and fix option) gives a similar memory error like in first case and the calculation crashes:
----------------------------------
MA error: MA_free_heap: invalid checksum for memhandle 29 (name: 'AB')
MA failed to release the memory block for further use.
Memory allocation map
---------------------
FldNam VarTyp ID Length iPos
- - - - - - - - - - - - - - - - - - - - - - - - -
IP_DUM REAL 0 1 85822
IP_IDUM INTE 1 1 85835
IGATIM REAL 2 2 85848
IGASTAT REAL 3 1 85862
AW REAL 4 9 85875
AW REAL 5 3 85896
GRAD REAL 6 9 85911
ANR INTE 7 3 85932
RELAX REAL 9 13131 85947
B REAL 23 81 99090
DB REAL 24 27 99183
VALUE REAL 25 3 99222
BVCT REAL 26 27 99237
BTILDA REAL 27 81 99276
A REAL 28 27 99369
AB REAL 29 9 99408
- - - - - - - - - - - - - - - - - - - - - - - - -
The parameters of the last call to GetMem were:
Name = AB
FldNam=AB
VarTyp=REAL
Key =FREE
Length= 9
iPos = 99408
----------------------------------
I applied all newest patches available and rebuild molcas70, but no changes occured.
I will send you a detailed bug report!
Best regards,
Matthias