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

Shachar Klaiman shachar.klaiman at pci.uni-heidelberg.de
Fri May 17 10:29:10 BST 2013

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.

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