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 ofgfortran 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
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 versionmpich-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
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 francescoStefano