slapaf crashes when doing constrained minimazation

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

Follow Ups:

Re: slapaf crashes when doing constrained minimazation Roland Lindh 21:53:01 12/21/04 (1)
- Re: slapaf crashes when doing constrained minimazation Oriol Vendrell 17:47:37 9/27/05 (0)

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Comments:
: 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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