slapaf crashes when doing constrained minimazation


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Posted by Oriol Vendrell on October 19, 2004 at 18:26:03:

Hi,
I'm having problems with slapaf corresponding to Molcas 5.2 patch level 138.
Input for slapaf reads:

&SLAPAF &END
Constraints
r1 = Bond N3 C21
r2 = Bond C21 C25
r3 = Bond C25 N3
End of constraints
End of input

so I want to freeze three distances conforming a triangle. Whenever I delete the Constraints section the optimization starts without problems. Otherwise slapaf crashes giving the following error:

MA failed to allocate a memory block.
(a few lines with the memory allocation map)
The parameters of the last call to GetMem were:
FldNam=BMX
VarTyp=REAL
Key =ALLO
Length= -108
iPos = 1108135538
--- Stop Module: slapaf at lun oct 18 15:31:28 CEST 2004 /rc= 20 --

thanks in advance, regards

Oriol Vendrell Romagosa
Universitat Autònoma de Barcelona


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