Re: [AMBER-Developers] Compiling amber in parallel: config.h

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 10 Sep 2009 15:56:11 +0100

I compiled mpich2 using the standard configure script included with the
source code. mpif90 -show on my system shows "ifort -lpthread -lpthread
-I/usr/local/include -I/usr/local/include -L/usr/local/lib -L/usr/local/lib
-lmpichf90 -lmpichf90 -lmpich -lopa -lrt" whereas mpif77 -show on my system
shows "gfortran -lpthread -lpthread -I/usr/local/include -L/usr/local/lib
-L/usr/local/lib -lmpich -lopa -lrt". On all of the compute clusters that
I've logged into, however, mpif77 -show shows that it does use ifort instead
of a true fortran77 compiler. I can overwrite the default compilers by
setting environment variables CC and F77 prior to mpich2 configuration, and
these problems should all be fixed. I guess it seems to be mainly a problem
when someone tries to use their own mpi compilation.

After recompiling mpich2 with those variables set, mpif77 did use ifort, and
the original config.h file worked.

Thanks!
Jason Swails

On Thu, Sep 10, 2009 at 7:58 AM, case <case.biomaps.rutgers.edu> wrote:

> On Wed, Sep 09, 2009, Jason Swails wrote:
>
> > One more thing I noticed trying to compile amber in parallel was that
> mpif77
> > had to be changed to mpif90 in config.h in order to compile, since amber
> is,
> > after all, fortran90 code. I'm using the intel compiler suite (though I
> > believe gfortran is used by my system as the default fortran77 compiler)
> on
> > an ubuntu linux system. Is that an action that is or will be documented
> > somewhere?
>
> Details? Generally, what is configured as an "f77" compiler for mpi is
> indeed
> an f90 compiler. Amber does *not* use f90 module interfaces to MPI itself,
> so that "mpif77" ought to do the job. That is, as far as *MPI* is
> concerned,
> there is no f90 code being used--this is the reason that the openmpi
> configuration file has the --disable-f90 flag.
>
> So, how did you configure your MPI? What does "mpif77 -show" report? I'm
> not
> sure that anything will work well if you have an MPI configuration that
> uses
> gfortran as the "f77" compiler and ifort as the "f90" compiler. Is this a
> standard installation?
>
> Having said all this, it might be better to use "mpif90" if there are lots
> of MPI installations like yours that don't have a functional mpif77
> compiler.
>
> ...dac
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Mon Sep 14 2009 - 13:40:24 PDT
Custom Search