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

[Jeff Hammond]

Just as general commentary, it is always a good idea when bugs are
encountered for the user to rebuild the code with GCC (i.e.
gcc+gfortran), FLAGS="-g -O2", without OpenMP and link against Netlib
BLAS.  If that configuration doesn't have the bug, then it's safe to
assume that Molpro (or whatever application one is using) is not the
problem.  Then one can incrementally add back the desired set of
options such as fast BLAS, OpenMP, etc. until it breaks again.

It's unfair to ask an application developer like Andy to be asked to
track down bugs in third-party proprietary software unless he is in a
position to get commercial-grade tech support from that third-party.
Users should file bugs directly with e.g. PGI through their own
customer support mechanism.

Jeff

On Sat, Jan 26, 2013 at 5:44 AM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:
> 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"
>>>
>>>
>>
>>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user



-- 
Jeff Hammond
Argonne Leadership Computing Facility
University of Chicago Computation Institute
jhammond at alcf.anl.gov / (630) 252-5381
http://www.linkedin.com/in/jeffhammond
https://wiki.alcf.anl.gov/parts/index.php/User:Jhammond