Re: amber-developers: Re: AMBER: Amber Installation Help; link woes

From: David A. Case <>
Date: Tue, 8 Aug 2006 18:16:23 -0700

On Tue, Aug 08, 2006, Scott Brozell wrote:

> > Second, edit config.h (in $AMBERHOME/src) and substitute mpif90 (or whatever
> > the executable wrapper is) for "g95". This may help find the correct
> > libraries to link in.

> I am not convinced that this user's problem is due to our configure.
> In effect configure implements your second suggestion.

I don't see how configure "implements my second suggestion"(?) For options
hpf90 and xlf90_suse, the "fc" (fortran compiler) variable is set to
mpif90, but not for other input options.

One problem is that configure processes the mpi-related options first, and
then the compiler-related options. This probably needs to be turned around.

Basically, there are at least two problems that may require this change:

1. The latest openmpi implementation has an mpif.h file that itself
    has an 'include' statement inside it. Without using the mpif90 wrapper
    script, the code doesn't know how to resolve this interior include.

2. (Apparently) the "mpif90 -show" command for MPICH2 is not including
     -lfmpich as a library that is needed at link time, but it is in fact
     needed. (cf. line 314 of configure).

Biting the bullet and using the compiler wrappers provided by the MPI
distributions is probably the simplest way to provide a fix here, but I am
certainly open to alternative suggestions.

Received on Wed Aug 09 2006 - 06:07:15 PDT
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