AMBER Archive (2005)

Subject: Re: AMBER: GNU Autotool integration for Amber8!

From: David A. Case (case_at_scripps.edu)
Date: Tue Oct 18 2005 - 11:54:37 CDT

On Sun, Oct 16, 2005, mk mk wrote:
>
> I plan to start a project to enable GNU autotool capability for Amber8. As
> a demostration, I have ported the serial version of Amber8 (with minor hacks
> only) to FreeBSD and Win32 + MingGW. I chose to skip the known gettimeofday
> bugs. It will be resloved in the future.
>
> Any comments are welcome.

My comment: You might think about trying to coordinate this with the Amber
development team, (although I have always been suspicious that autotools is
overkill for what we need). The reason are these: first, unless the changes
get propagated to lots of users, they won't help anybody but you (and you
presumably already know how to configure Amber); second, the Amber 9
configuration scheme has advanced a lot beyond that in Amber 8, so an autotool
capability would have to meet some new requirements.

As you know, Amber depends upon Fortran compilers, (which may be in unusual
places) and external libraries like BLAS, MPI, etc. (ditto). Develpers need
to be able to modify optimzation levels, and the whole scheme must be able to
be modified for future environments in a straightforward manner. (Think about
porting Amber to BlueGene/L, or to whatever the next "hot" high-performance
machine is.) In the current scheme, all of this can be done by modifying a
(somewhat-complex) shell script called "configure". If the configure script
is to be constructed from autotools, we need to make sure that other deveopers
can learn how to modify the results in a straightforward fashion.

(This is not to say that the current configuration scheme doesn't need
improvements. But I wonder if putting some effort into the current scheme
might not pay better dividends than trying to convert both the configure
script and lots of Makefiles over to autotools.)

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu