Re: [AMBER-Developers] finding intel libs

From: Scott Brozell <>
Date: Sat, 19 Jan 2013 18:45:59 -0500


On Fri, Jan 18, 2013 at 01:49:31PM -0500, Jason Swails wrote:
> On Fri, Jan 18, 2013 at 10:55 AM, David A Case <>wrote:
> > On Fri, Jan 18, 2013, Josh Berryman wrote:
> >
> > > Yes. It seems like there are two separate use-cases, which is leading
> > > configure to have a bit of an inconsistent approach
> > >
> > >
> > > 1) ./configure -mpi intel:
> > > Require that all the paths are set up: mpicc points to mpiicc, with all
> > > libs and paths set up correctly, and mpiicc pointing to icc. This is
> >
> > For me, mpicc/mpif90 are always in $AMBERHOME/bin, but I've not
> > been able to ever convince anyone else that this is a desirable option.
> The only reason I don't suggest this is because then PATH ordering becomes
> an issue. This is one of the biggest shortcomings of our configure script,
> IMO -- to change versions of MPIs, compilers, etc., you have to change your
> PATH environment so `which <thing>` will give you the right version of
> <thing>. I also don't like the idea of requiring AMBERHOME/bin to be
> prepended to the PATH (I'm not singling out Amber here), since it can
> introduce hard-to-isolate bugs (Gaussian's "install" program caused me
> hours of grief because of this).
> I think we should expand the flexibility of choosing compilers that are
> _not_ the head of the PATH.

There are simple solutions for reordering one's path
(eg, learn some trivial shell commands, write some easy shell scripts,
or write some easy modules for one of the many modules packages).

So I do not think that we should expand flexibility unless it can be
done with a simpler configure while maintaining ease of use for
Amber users(installers).

> > > 2) ./configure intel:
> > Well, ifort still has to be in the users' PATH; I suppose we could also
> > assume that the user's LD_LIBRARY_PATH is also correct.(?)
> I think this is the correct assumption. We shouldn't try to guess library
> locations in a kludgey way ... when
> there's a simple solution: use gnu.


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Received on Sat Jan 19 2013 - 16:00:03 PST
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