Re: [AMBER] Building AMBER/ with intel MPI

From: Vlad Cojocaru <>
Date: Thu, 07 Nov 2013 13:42:41 +0100

Yes Jason, I had exactly the same guess before going lunch :)
I came back and it does work ...

Thanks and hope this is usefull for others as well


On 11/07/2013 01:34 PM, Jason Swails wrote:
> On Thu, 2013-11-07 at 11:45 +0100, Vlad Cojocaru wrote:
>> Deall all,
>> I am trying to build AMBER with the intel compiler and MPI (mpiicc,
>> mpiifort).
>> Everything works fine by modifying all instances of "mpicc" with
>> "mpiicc" and "mpif90" with "mpiifort" in the config.h ...
>> For some reason though the mpi4py is still being built with mpicc which
>> in the case of the intelmpi is wrapper built with gcc.
>> The build of mpi4py exits with the erro below which is self explanatory.
>> However, I imagined that if I define the MPI wrpapper compiler in
>> config.h , this will be propagated to all builds. However, this is not
>> case.
>> Would it be possible to make sure that by modifying config.h we actually
>> make sure that everything is propagated to all builds within AMBER ?
> I only recently figured out how to specify a custom MPI-C compiler to
> mpi4py (it was not very well-documented).
> Try setting the MPICC and MPICXX environment variables to mpiicc and
> mpiicpc, respectively.
> export MPICC=mpiicc
> export MPICXX=mpiicpc
> and see if that works. This will be handled automatically for
> AmberTools 14.
> All the best,
> Jason

Dr. Vlad Cojocaru
Max Planck Institute for Molecular Biomedicine
Department of Cell and Developmental Biology
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]
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Received on Thu Nov 07 2013 - 05:00:03 PST
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