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Re: [ESPResSo-users] Installing Espresso-MPI issue

From: Stefan Kesselheim
Subject: Re: [ESPResSo-users] Installing Espresso-MPI issue
Date: Sun, 13 Jan 2013 19:51:54 +0100

Dear Vincent,

On Jan 11, 2013, at 5:17 PM, Vincent Ustach <address@hidden> wrote:

> Hello, first time using the mailing list!

Welcome to the mailing list. This is a nice example of a good question for the 
mailing list :-).
> I am installing Espresso 3.1.1 for the first time on a shared cluster. During 
> configuration the system can not find MPI_init and as a result will not 
> parallelize. The relevant code in ./configure starts looking for the MPI at 
> line 4028. 
> I have two ideas:
> -- I am wondering if Espresso can not find the proper MPI file, in which case 
> how do I direct it to the proper location during configuration?
> -- The user guide provided on the web page says MPI standard version 1.2 is 
> required. We only have later versions on this cluster:

You cluster probably allows for loading and unloading modules like this:
module load openmpi
Commands like this prepare the environment so that the compiler will find the 
mpi library. You will have to load a working combination of a compiler (e.g. 
intel11) and MPI implementation (e.g. openmpi/1.4.2/intel11-ib). Then the 
compiler will automatically find the MPI library.

One word about versions: MPI is not a certain library but only a specification 
what a library has to do. The MPI standard 1.2 (e.g. a certain set of data 
structures and functions) can be implemented by different authors and in 
different versions. MPI 1.2 is quite old and I would assume that all mpi 
implementations (corresponding the the folders in /opt/modulefiles/mpi) offer 
much more functionality (probably MPI > 2.0). 

I hope this bit of information is already enough :-).


> /opt/modulefiles/mpi
> openmpi/1.4.2-gnu45-ib
> openmpi/1.4.2-intel11-ib
> openmpi/1.4.2-pgi90-ib
> openmpi/1.4.3-gnu45-ib
> openmpi/1.4.3-intel12-ib(default)
> openmpi/1.4.4-gnu462-ib
> openmpi/1.4.4-intel12-ib
> openmpi/1.4.5-gnu470-ib
> openmpi/1.5.3-intel12-ib
> mvapich2/1.7-gnu45-ib
> mvapich2/1.7-intel11-ib
> mvapich2/1.7-pgi90-ib
> osc-mpiexec/0.83
> osc-mpiexec/0.84
> Do I need to install an openmpi/1.2 ?
> Thank you,
> Vincent Ustach
> University of California, Davis

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