[molpro-user] Unclear failure of two molpro tests, ch2_rs2_f12.test and lif_nacme_bo.test

[Andy May]

Evgeniy,

For ch2_rs2_f12 I finally managed to reproduce the problem by installing 
pgi 10.9. This problem is not seen with the latest pgi (12.10), so it 
could be a compiler bug that has now been fixed. The problem can be 
avoided with pgi 10.9 by not specifying -openmp. There is not much omp 
code in Molpro, so I think this would be the best option if you don't 
have access to a newer version of pgi. I've opened a bug report about this:

https://www.molpro.net/bugzilla/show_bug.cgi?id=3971

and will see if there is a simple way to avoid this with omp still enabled.

I also opened a bug about lif_nacme_bo failing with ACML:

https://www.molpro.net/bugzilla/show_bug.cgi?id=3967

and I'll attempt to find if this is a Molpro of ACML problem.

Best wishes,

Andy

On 23/01/13 10:07, Evgeniy Gromov wrote:
> Dear Andy,
>
> Many thanks for your response. Enclosed please find the CONFIG file
> and the ch2_rs2_f12.errout file (output of ch2_rs2_f12.test).
> Perhaps I will try to re-compile the code with MKL, as it seems to
> be more stable.
>
> Best wishes,
> Evgeniy
>
> Andy May wrote:
>> Evgeniy,
>>
>> For ch2_rs2_f12.test, I wasn't able to reproduce the problem. Can you
>> send the output file for this job, and the CONFIG file of the build, to
>> see what the differences between the builds are.
>>
>> For lif_nacme_bo.test, I was able to reproduce the failure. It seems to
>> only occur with ACML, changing to MKL or not using an external
>> blas/lapack library then the job runs fine. I'm not sure if this is a
>> bug in ACML, or a bug in Molpro only seen when using ACML, I'll try to
>> debug.
>>
>> Best wishes,
>>
>> Andy
>>
>> On 20/01/13 16:58, Evgeniy Gromov wrote:
>>> Dear Developers and Users of Molpro,
>>>
>>> I wonder if someone faced problems with the molpro tests
>>> ch2_rs2_f12.test and lif_nacme_bo.test.
>>> The former crashes after the 1st MRCI iteration (it is
>>> a MRCI-F12 calculation), while the latter crashes at the
>>> step:
>>> ci;trans,6000.2,6001.2,biorth;
>>>
>>> In both cases the error is unclear:
>>>
>>> [node022:28675] *** Process received signal ***
>>> [node022:28675] Signal: Segmentation fault (11)
>>> [node022:28675] Signal code: Address not mapped (1)
>>> [node022:28675] Failing at address: 0x201820b528
>>>
>>> All the other molpro tests passed OK! So I really wonder
>>> why those two crashed?
>>>
>>> Best regards,
>>> Evgeniy
>>>
>>> ps: Details of the compilation:
>>>
>>> compiler=pgf90 (10.9), openmpi (1.2.8), acml (4.4.0)
>>>
>>> CONFIGURE_OPTIONS="-i8" "-openmp" "-pgcc" "-pgf90" "-nocuda" "-mpp"
>>> "-mppbase" "/cvos/shared/apps/openmpi/pgi/64/1.2.8/include" "-blaspath"
>>> "/cvos/shared/TC/acml/4.4.0/pgi64_mp_int64/lib"
>>
>
>