[molpro-user] installing molpro on a cray XE6 machine

[Jeff Hammond]

Which Cray architecture are you using (XT or XE)?  Are you using the
MPI-2 RMA or Global Arrays build?

I do not use Molpro but I have extensive experience with Global Arrays
on Cray systems so if that is the issue, I might be able to suggest
something.

In any case, providing the full input and output files (via link to
Dropbox or equivalent is probably better than a direct attachment if
the files are large) are useful for trying to debug system-related
failures.

Finally, are you building Molpro yourself or was it installed by e.g.
a sysadmin?  If you built it, what options did you use?  Which
compiler toolchain did you select?

Best,

Jeff

On Fri, Jan 25, 2013 at 10:40 PM, Shachar Klaiman
<shachar.klaiman at pci.uni-heidelberg.de> wrote:
> Dear users,
>
> Does anyone have any experience with molpro on a cray machine? I have tried
> to install it and I am encountering a lot of problems.
>
> Some of the tests fail if I use too many processors and at best I managed to
> get all the tests to pass except 3 tests which fail no matter what I do. Now
> when I run it, it often fails with no apparent reason and again this depends
> on how many processors I use etc.
>
> Any advice ?
>
> 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