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

[Benji Wakely]

Hi Andy, thanks for the response.

1)
When you say 'MPI2', this includes the openmpi implementation of MPI2, yes?
(openmpi doesn't use mpd as such - but mpiexec seems to be working, 
 which I believe means it's working.  Corrections welcomed!)

I've attached the generated CONFIG file from the PGI attempt.

I can provide the output from the compilation process if the CONFIG file doesn't help.

Best,
--Benji

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

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


>-----Original Message-----
>From: mayaj1 at Cardiff.ac.uk [mailto:mayaj1 at Cardiff.ac.uk]
>Sent: Monday, 5 September 2011 4:50 PM
>To: Benji Wakely
>Cc: molpro-user at molpro.net
>Subject: Re: [molpro-user] Installing molpro - GA toolkit needed, or can
>we use openmpi by itself?
>
>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
>>
>> Work phone: +613 9479 5499
>>
>> mobile: +614 34 307 667
>>
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
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