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

[Evgeniy Gromov]

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"
>


-- 
_______________________________________
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
_______________________________________



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