Re: [AMBER] Installation problem on Mac

From: Jason Swails <>
Date: Mon, 6 Dec 2010 12:03:40 -0500

A separate comment here. You said you compiled MPICH2, yet if you look at
the complaint you're getting, it's about OpenMPI. Mac OS X comes built with
a Fortran-disabled version of OpenMPI (through XCode tools, which you need
to have installed for MacPorts). It would appear as though the mpif90 that
you're trying to use is from this MPI implementation, which is not the one
that you actually want to use. Try the following:

Set your PATH so that the mpi executables (mipexec, mpirun, mpif90, mpicc,
etc.) from your MPICH2 installation appear first. By default, I think they
are built in /usr/local, so you should put /usr/local/bin in your PATH
before /usr/bin. Another option is to set MPI_HOME to your new MPICH2
directory (in my example above, this would be export MPI_HOME=/usr/local for
bash), and explicitly set the fortran and c compilers in your config.h file
to $MPI_HOME/bin/mpif90 and $MPI_HOME/bin/mpicc, respectively.

As a note to developers -- should the configure script be modified to set
the parallel compilers from $MPI_HOME, since it's now required to be set,
anyway? The advantages are that it will always pull the proper compiler and
will ignore whatever may be laying around in the user's PATH, but the
disadvantages are that it will override user-set aliases (if this is in fact
a disadvantage). However, those that want to fuss with it are probably
those most equipped to do it. Food for thought.

I hope this helps,

On Mon, Dec 6, 2010 at 10:17 AM, George Tzotzos <> wrote:

> Many thanks to both you and Tim.
> I'll retry shortly.
> All the best
> George
> On Dec 6, 2010, at 4:06 PM, case wrote:
> > On Mon, Dec 06, 2010, Timothy J Giese wrote:
> >> On 12/06/2010 08:28 AM, George Tzotzos wrote:
> >>>
> >>> 1. Installed gcc44 from MacPorts
> >>>
> >>> 2. Downloaded and installed mpich2 from
> >
> > Just to add to Tim's comments, we recommend using the "configure_openmpi"
> > script (in $AMBERHOME/AmberTools/src) if you are having trouble with MPI
> > installation. This is a tested script; doesn't mean it won't fail, but
> at
> > least then we will know exactly what you did, and it takes care of all
> the
> > environment variables and so on. Just saying that you "installed mpich2"
> > leaves a lot of unknowns.
> >
> > ....dac
> >
> >
> > _______________________________________________
> > AMBER mailing list
> >
> >
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER mailing list
Received on Mon Dec 06 2010 - 09:30:03 PST
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