[AMBER] Building AMBER/MMPBSA.py.MPI with intel MPI

From: Vlad Cojocaru <vlad.cojocaru.mpi-muenster.mpg.de>
Date: Thu, 07 Nov 2013 11:45:39 +0100

Deall all,

I am trying to build AMBER with the intel compiler and MPI (mpiicc,
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

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 ?

Best wishes

error: #error "This Intel <math.h> is for use with only the Intel
error: command '/cm/shared/apps/intel/mpi/'
failed with exit status 1

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]mpi-muenster.mpg.de
AMBER mailing list
Received on Thu Nov 07 2013 - 03:00:02 PST
Custom Search