[molpro-user] running parallel GA Molpro from under Torque?

Andy May MayAJ1 at cardiff.ac.uk
Sat Nov 30 09:28:39 GMT 2013


Great, glad you've got running.

If you still have the failing output of glycine_optsl.test and the 
corresponding CONFIG file please feel free to send them to me directly 
and I'll take a look; it's probably only 1 or 2 Fortran files that need 

The GA version probably has better performance than the MPI2 version 
anyway so I think what you have sounds good.

Best wishes,


On 29/11/13 19:00, Grigory Shamov wrote:
> Dear Andy,
> Thanks! The -openmpi flag was required to build it, with -mppdir pointing
> to GA build tree.
> I've also had to decrease optimization levels from -O3 to -O2 for our
> Intel C and Fortran compilers in order from MolPro to be able to pass one
> of the tests (glycine_optsl_test) which otherwise hanged.
> It seems that with my manually built GA 5.2, MolPro does work across the
> nodes now. I had no success building pure MPI-2 versions it with OpenMPI
> 1.6.1 or Intel MPI 4.0 (the former crashes always, the later on some of
> the tests).

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