[molpro-user] Sudden crash with mrci-f12

[Cayo Emilio]

Dear molpro users,

I am using the MRCI-F12 method to compute energies in a triatomic system.
The program is crashing for some different inputs or computers in which it
is running.
Usually it crashes in the first interaction of the MRCI-F12 procedure, or
more recently, later on the input. I thought it could be physical space for
temporary files, so I am running the program with the -d option, selecting
a folder with more than 400GB. This solve the problem for the program to
stop in the first MRCI-F12 interaction, but now it crashes on later steps
of the loop that my input contains. When the program stops, the only error
message it returns is:

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 2811 RUNNING AT lab221-2
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions

The output has no information about the problem, it just stops suddenly.
The input that chrashed is:

memory,1000,m
thresh,pspace=20
basis=vqz-f12
symmetry,X
dist=[1.00,1.15,1.30,1.45,1.60,1.75,1.90,2.05,2.20,2.35] angstron
R2=1.45 angstron
ang=179.9999999 deg
geometry={C1,
 O1,C1,r1
 N1,O1,r2,C1,ang}
do i=1,#dist
r1=dist(i)
R(i)=r1
{multi;wf,21,1,1}
ecasAL(i)=energy
{mrci-f12;wf,21,1,1}
eciAL(i)=energd
{multi;wf,21,2,1}
ecasA2L(i)=energy
{mrci-f12;wf,21,2,1}
eciA2L(i)=energd
table,R,ecasAL,eciAL,ecasA2L,eciA2L
enddo

For different values of R2 the program ended correctly, in the same
computer.

Any advice is appreciated.

Thanks in advance,

Cayo Gonçalves
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