Re: gfortran

[Francesco Pietra <frapietra@alice.it>]

On Monday 26 June 2006 16:12, Lennart Sorensen wrote:
> On Sun, Jun 25, 2006 at 09:26:19AM +0200, Francesco Pietra wrote:
> > I wish to compile on amd64 debian etch (two dual opteron on Tyan K8WE
> > S2895) a program (gamess-us, as a merely a curiosity to see how it runs
> > in comparison with mpqc) that is indicated:
> >
> > "Your computer must have a FORTRAN compiler and a C compiler in order to
> > compile GAMESS from its source. No other software is required, usually
> > (the exceptions are high end parallel systems which may require extra
> > messaging software)"
> >
> > $gcc -v
> > gcc version 4.1.1 20060511 (prerelease) (Debian 4.1.0-4)
> >
> > From
> > $apt-cache search gfortran
> > and
> > $apt-cache show gfortran
> > I do not understand if I need to do:
> > #aptitude install gfortran
> > or if gfortran is already installed with gcc
> >
> > I have purged from lib32 and, of course, I need the program (gamess-us)
> > to run on the four nodes; if any doubt that it will run in full parallel
> > mode, I'll notgo to install.
>
> The gnu fortran compiler is named g77 I believe.
>
> ~# apt-cache show g77
> Package: g77
> Priority: optional
> Section: devel
> Installed-Size: 8
> Maintainer: Debian GCC Maintainers <debian-gcc@lists.debian.org>
> Architecture: i386
> Source: gcc-defaults (1.36)
> Version: 4:3.4.6-5
> Provides: fortran-compiler
> Depends: cpp (>= 4:4.1.1-1), gcc (>= 4:4.1.1-1), g77-3.4 (>= 3.4.6-1)
> Suggests: g77-doc
> Filename: pool/main/g/gcc-defaults/g77_3.4.6-5_i386.deb
> Size: 1254
> MD5sum: 6a6a5649c0a0dae4b65f4aaba135f856
> Description: The GNU Fortran 77 compiler
>  This is the GNU g77 Fortran compiler, which compiles Fortran 77 on
> platforms supported by the gcc compiler. It uses the gcc backend to
> generate optimized code.
>  .
>  This is a dependency package providing the default GNU Fortran 77
> compiler. Tag: devel::compiler, interface::commandline, langdevel::fortran,
> made-of::lang:c, role::aux:metapackage, special::meta,
> works-with::software:source
>
> Or try apt-cache search fortran and see if gives any interesting options.
>
Later I have been advised that:

g77 cannot compile working 64-bit code as of yet.
If you are using GAMESS for non-commercial purposes you can download 
Intel C/C++ and Fortran compilers without charge from 
http://www.intel.com/cd/software/products/asmo-na/eng/219771.htm.  Be 
sure to use EM64T compilers - they produce 64-bit code.

The Intel is also able to compile the quantum mechanical package Dalton (all 
Fortran), which has some very interesting features, such as calculation of 
chiroptical properties. Has anyone installed Dalton on parallel amd64 
opteron? I have the (free, downlodable version 2.0) source, there is a 
configure (and also indications how to operate: 
http://www.kjemi.uio.no/software/dalton/manual/node11.html) but compilation 
is not such a stratightforward affair for parallel machines as amd64 dual 
opteron. It would be a useful addition to Debian, should this not hurt 
political affairs. Anyway I would like to have it compiled to complement work 
with mpqc once the problems with it (or with me using it) are removed. 
Currently they were not.

I am not trying to deviate from the list; these are affairs that if not solved 
at the basis prevent those, like me, to use these programs.

cheers
francesco

> Len Sorensen