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

[Andy May]

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"