Re: gfortran and a compilation
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.
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
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
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
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).