[molpro-user] version 2012 with intel 13.1.1 and openmpi 1.6.4

[Jeff Hammond]

Reading http://software.intel.com/sites/products/documentation/doclib/mkl_sa/11/mkl_userguide_lnx/GUID-DCB010F6-DDBF-4A00-8BB3-049BEFDC2ED2.htm,
if AVX alone is the issue, then MKL_CBWR=SSE4_2 should work and
provide better performance than COMPATIBLE, which seems to be a subset
of SSE2.  It would be interesting for the user to run the problematic
job with all of the values listed on that page to drill down exactly
which FPU ISA is the problem.

Best,

Jeff

On Wed, May 29, 2013 at 6:12 PM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:
> Shachar,
>
> How recent is the tarball you're using (what is the SHA1 in the output
> file)?
>
> There is a known problem with Molpro in parallel with MKL on some systems, I
> think relating to AVX instruction, although I'm not certain.
>
> We made an option '-bug3990' to configure, but all it really does is:
>
> export MKL_CBWR="COMPATIBLE"
>
> So try setting this to see if it helps.
>
> Best wishes,
>
> Andy
>
>
>
> On 17/05/13 10:29, Shachar Klaiman wrote:
>>
>> Dear Developers and Users,
>>
>> Has anyone encountered problem installing Molpro v2012 using intel
>> compilers and mkl version 13.1.1 and openmpi version 1.6.4?
>>
>> The compilation proceeded without any problems but when running the
>> tests, while the output says no errors (the calculation itself ended) it
>> doesn't proceed and an errout file is formed where it says that a
>> segmentation fault occurred. I also experienced when running make tuning
>> that the program suddenly hangs at the end of the calculation rather
>> than proceeding. I guess this is a problem with the mpi since it did not
>> occur when I run with 1 process.
>>
>> Any ideas?
>>
>> Thanks in advance.
>>
>> Best,
>> Shachar
>>
>>
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-- 
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
ALCF docs: http://www.alcf.anl.gov/user-guides