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

Andy May MayAJ1 at cardiff.ac.uk
Thu May 30 00:12:21 BST 2013


How recent is the tarball you're using (what is the SHA1 in the output 

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:


So try setting this to see if it helps.

Best wishes,


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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