Re: [AMBER-Developers] Adding fortran module into nab with some catches.

From: case <>
Date: Wed, 10 Feb 2010 08:55:48 -0500

On Tue, Feb 09, 2010, Mengjuei Hsieh wrote:

> Therefore it would be wise to archive libpbsa object files into
> libnab.a, too.

I agree. I've been meaning to do this (and other stuff related to nab
integration) but have had too many other pressing issues. But look at how
the sff libraries are put into libnab.a, and do something similar for pbsa.

> Instead of FLIB, my seggestion for solving the C linker on Fortran
> routines is to use additional setting for linker like:
> CFLINKER=$(CC) -lifcore -lifport # for intel
> CFLINKER=$(CC) -lgfortran # for gfortran

Is there an advantage here? The idea of FLIBS is that it includes all
libraries that need to be searched at link time, which would seem to include
the ones listed above. Your suggestion requires changing the nab.c code,
and documenting the new variable. Which is why I am looking for the upside
of this.

> Yet another issues for pbsa integration is that I am still doing
> single point calculation for every step of the nab minimization.
> I.e. redundant initialization and deallocation will definitely
> slow down the performance.

OK...something to have on the to-do list. But you might want to check about
how big the performance hit is.


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Received on Wed Feb 10 2010 - 06:00:06 PST
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