Re: [AMBER] Building AMBER/ with intel MPI

From: Jason Swails <>
Date: Thu, 07 Nov 2013 07:34:08 -0500

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 M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Thu Nov 07 2013 - 05:00:02 PST
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