Posted by Roland Lindh on December 21, 2004 at 21:53:01:
In Reply to: 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