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 -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of "unsubscribe". Trouble? Contact [EMAIL PROTECTED]