Re: [AMBER-Developers] Request for comments on Fortran vs. C versions of blas, lapack, etc.

From: Volodymyr Babin <vbabin.ncsu.edu>
Date: Wed, 16 Sep 2009 22:56:02 -0400 (EDT)

> 1. The fortran versions were the "original" ones, and the C versions are
> translations. But there should not be any real functional difference. In
> fact, either can be replaced with other libraries (like MKL or Goto).

IMHO the proper way to go is to offload this to the user and use
whatever blas/lapack the user wants amber to use.

> 4. If we stick with C, then some things like nab could still work even for
> machines that don't have a Fortran compiler.

Again, using the user's blas/lapack is going even further in this
(improved portability) direction.

> 5. We could, of course, continue to distribute both, but I'd prefer not to
> do
> that, since it increases out testing burden. But I'd be interested in
> arguments in favor of this, if they are out there.

IMHO, this (distributing both) would be the next to ideal (distributing
none) solution. Next option, IMHO, would be the fortran alone. OTOH,
some additional libraries (parts of the fortran compiler used to
compile blas/lapack) may be needed to link the c/c++ programs with
(causing yet another headache).

Kind regards,

Volodymyr


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Received on Wed Sep 16 2009 - 20:00:01 PDT
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