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

Grigory Shamov Grigory.Shamov at umanitoba.ca
Fri Nov 29 19:00:06 GMT 2013

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).

Grigory Shamov

HPC Analyst, Westgrid/Compute Canada
E2-588 EITC Building, University of Manitoba
(204) 474-9625

On 13-11-27 3:12 PM, "Andy May" <MayAJ1 at cardiff.ac.uk> wrote:

>Did you ensure that the MPI executables were in PATH, eg. mpiexec, mpicc
>etc.? Molpro tries to determine the MPI vendor by running the MPI
>compiler with options like -link_info and --showme:link, but if they
>aren't in PATH then it will fail.
>Best wishes,
>On 27/11/13 20:54, Grigory Shamov wrote:
>> Dear Andy,
>> Oops, sorry. Nevermind the previous email! If I specify the GA build
>> as you told me, instead of the GA installed path, it passes a bit
>> but then
>> parallel=
>> unable to determine parallel type
>> Is there a special flag or environment variable there to specify this
>> parallel thing?

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