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

[Andy May]

Benji,

I see nothing obviously wrong with your CONFIG file, I've just tested 
building a copy of Molpro with pretty much the same versions of 
compilers, libraries etc. as you, and it works fine.

The problem you saw is that the auxiliary file ABDATA is not present. 
This file (and others) are created at 'make' time by running an 
initialization job. Can you check the contents of lib/init.log which 
should have the output from running that job? It looks as though your 
openmpi build has been configured with some special options to interact 
with the queue system, does this prevent the use of mpirun on the 
(head?) node where you are building?

Best wishes,

Andy

On 06/09/11 00:37, Benji Wakely wrote:
> 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
>>>
>>>
>>>
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