Re: gfortran and a compilation
On Tuesday 27 June 2006 12:00, Jo Shields wrote:
> Francesco Pietra wrote:
> > 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?)
>
> atlas3-headers - Automatically Tuned Linear Algebra Software,C header files
>
OK, installed
#aptitude install atlas3-headers
> >> 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?)
>
> mpich-bin - MPI parallel computing system implementation
> mpich-mpd-bin - MPI parallel computing system implementation, MPD version
> mpich-shmem-bin - MPI parallel computing system implementation, SHMEM
> version
> libmpich-mpd1.0-dev - mpich static libraries and development files
> libmpich-mpd1.0c2 - mpich-mpd runtime shared library
> libmpich-shmem1.0-dev - mpich static libraries and development files
> libmpich-shmem1.0c2 - mpich-shmem runtime shared library
> libmpich1.0-dev - mpich static libraries and development files
> libmpich1.0c2 - mpich runtime shared library
Stefano, you have experince with the compilation of Dalton-2.0:
should I install ALL these packages?
>
> > However, I do not understand whether dft, like nevpt is only distributed
> > in cvs version. In that case I can do nothing.
I have been informed that dft allow parallelization, so that it is interesting
to go on.
Hi Jo: I have also been indicated - by people who probably do not know debian
but are masters of Dalton - to compile mpich, whereby all libraries are
compiled at 64bit on my system. Do the above packages do the job, with no
need to compile mpich? Having examined the packages I expect Yes.
Thanks a lot
francesco
> >
> > 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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