[molpro-user] Segmentation fault in Frequencies

[Werner Győrffy]

Dear Shachar,

This must be some compilation problem. Are you sure that all tests are 
running apart from df_casscf_ecp? How about, for example, the 
c2h4_d2h_freq and the c6h6_freq tests?

HF frequency calculation example:

geometry={o;h1,o,r;h2,o,r,h1,ang}
r=1 ang
ang=104
basis=vdz
hf
frequencies,analytical

Testing:

For serial installation: make test
For parallel installation: make MOLPRO OPTIONS=-n2 test

Regards,

Werner Gyorffy.

On 11/20/2013 09:04 AM, Shachar Klaiman wrote:
> Dear Molpro developers and users,
>
> I am trying to run a frequencies calculation but it seems to segment
> fault. I updated to patch 7 and still the same problem. I am using ifort
> 13.1.3, gcc and intel mpi 4.1.1.36 . All the test passed except one
> - df_casscf_ecp.test, but this test never passes for me before.
>
> The input is essentially :
>
> hf;
> frequencies,analytical
>
> The program crashes after writing the new coordinates to the log file.
>
> Has anyone encountered a similar behavior?
>
> Best,
> Shachar
>
>
>
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