[molpro-user] installation on a cray XE6

Andy May MayAJ1 at cardiff.ac.uk
Fri Mar 28 15:40:36 GMT 2014


This is what I do in terms of modules after logging in with the default 
modules loaded:

module swap PrgEnv-cray PrgEnv-pgi # or intel, gnu etc.
module load acml

Then configure and build with:

./configure -batch -mpp -mppbase ${MPICH_DIR}/include

Best wishes,


On 12/03/14 09:10, Shachar Klaiman wrote:
> Dear Molpro users and developers,
> I am trying to install molpro on a cray XE6 but without much success. I
> managed in the past but the new versions of some modules are somehow
> causing problems. I saw that this platform is supported so I guess
> someone managed to install it. Would it be possible to get the module
> list used in those compilations.
> Thanks in advance,
> Shachar
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