[molpro-user] Installing molpro - GA toolkit needed, or can we use openmpi by itself?

Benji Wakely B.Wakely at latrobe.edu.au
Mon Sep 5 04:26:50 BST 2011


I'm trying to install molpro on a small HPC cluster,
and it's failing at the 'make test' stage.

The installation documentation says:
  If the program is to be built for parallel execution then the Global Arrays toolkit or the MPI-2 library is needed.
It also mentions that molpro has been tested with OpenMPI.
I read this as "You can compile/install molpro with EITHER the GA toolkit, or an MPI library, such as openmpi.

I have the openmpi libraries loaded/available,
I've tried compiling with either the Intel or PGI fortran compilers,
and I can make:

-          compile

-          install

-          tune (although PGI returns straight away - which isn't right)

-          but 'make test' fails on all tests, with the message:

    openc: Error in opening file /usr/local/molpro/2010.1-openmpi-pgi/lib/ABDATA
    0: fehler 2 (0x2).
    0: In mpi_utils.c [MPIGA_Error]: now exiting...

...Can someone tell me if it's necessary to have the GA toolkit involved or not?
If so, I'll install it,
but if we only need OpenMPI, it will keep things nice and simple.


Benji Wakely - b.wakely at latrobe.edu.au
Unix Systems Administrator

Work phone: +613 9479 5499
mobile: +614 34 307 667

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