SLAPAF bails out with memory error with an invalid number of constraints
If SLAPAF encounters invalid constraints, rather than printing out a meaningful error, it bails out with a memory error. Consider the following input (a conical intersection optimization for a diatomic which physically does not make sense but demonstrates the problem)
&GATEWAY
coord
2
angstrom
Li 0.000000 0.000000 -0.500000
H 0.000000 0.000000 0.500000
basis=cc-pvdz
group=NOSYM
Constraints
a=Ediff 1 2
Values
a=0.0
End of Constraints
>> DO WHILE
&SEWARD
&RASSCF
inactive = 1
RAS2 = 4
CIROot = 2 2; 1 2; 1 1
RLXRoot = 1
LumOrb
&RASSCF
inactive = 1
RAS2 = 4
CIROot = 2 2; 1 2; 1 1
CIRestart
RLXRoot = 2
&ALASKA
&SLAPAF
>> END DO
The calculation runs fine until SLAPAF
bails out with a memory error:
Maximal available memory for Molcas = 2047550940
C_GetMem Calling parameters: ('DX ','ALLO ','REAL ',-2,-1)
MMA failed to allocate a memory block.
An expected behaviour for me would be informing about the user error (ideally already in Gateway
or Seward
) rather than dying with an allocation error.