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

[Andy May]

Benji,

Molpro can be built for parallel with either MPI2, GA+MPI, or simply GA.

The problem you see is because the Molpro auxiliary files have not been 
created. This is done at 'make' time, and it looks as though this has 
failed, maybe due to mpd not running, see:

http://www.molpro.net/pipermail/molpro-user/2011-March/004268.html
http://www.molpro.net/pipermail/molpro-user/2010-September/003886.html

if this doesn't help, please send the configure options you used, or 
even better your CONFIG file.

Best wishes,

Andy

On 05/09/11 04:26, Benji Wakely wrote:
> Greetings,
>
> 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.
>
> Best,
>
> --Benji
>
> Benji Wakely - b.wakely at latrobe.edu.au
>
> Unix Systems Administrator
>
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>
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>
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