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

[Andy May]

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
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>