Re: gfortran and a compilation
I was just trying to compile dalton-2.0, not gamess, and I absolutely need
parallelization for dft calculations. Serial installation would not allow me
to deal with the large molecules of my interest.
On Tuesday 27 June 2006 10:18, Stefano Simonucci wrote:
> On Tue, 2006-06-27 at 07:16 +0200, Francesco Pietra wrote:
> > Stefano, accepting your experience I started preparing Makefile.config
> > indicaring g77 for Fortran and gcc for C (I am at amd64 debian etch,
> > parallel machine dual opteron) yesterday I went on obtaining successfully
> > makefile.config and an invite to run make, although none of the mathem
> > libraries had been found. The program specifically said "should I proceed
> > without"? I said yes, but I did not run make.
>
> I don't have experience of GAMESS's compilation. I only have experience
> of Dalton and, obviously, of my programs. I have etch AMD64 and I know
> that g77 and gfortran are two distinct compilers. The installation of
> gfortran or g77 is not automatic with the installation of gcc.
I have installed g77 separately, after that gcc was already installed and
dalton ./configure was apparently pleased with that.
> Moreover
> maybe you need other mathematical libraries ....
Yes, I have been informed that the highly specialized libraries libatlas have
to found (where?)
> I have often added (manually) symbolic link to satisfy the dependencies
> of configure (for example
> "ln -s /usr/lib/libblas.so.3 /usr/lib/libblas.so").
> I don't know the reason for which the symbolic links as libblas.so ->
> libblas.so.3 are not always created. In these cases, nevertheless, the
> configure is not able to find the libraries.
I have not examined carefully these suggestions from you because I am pressed
at the moment and _- most importantly- because of my doubts below wheteher I
can go on anyway.
What I also understand is that probably my system lacks the parallelization
software mpich (that is probably available on internet: for debian?)
However, I do not understand whether dft, like nevpt is only distributed in
cvs version. In that case I can do nothing.
All these efforts because mpqc - which is parallelized - hangs with my
molecules (in spite of running correctly with simple molecules).
Ciao
francesco
>
> Stefano
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