On Mon, Dec 14, 2009 at 1:33 AM, Herbert Fruchtl < herbert.fruc...@st-andrews.ac.uk> wrote:
> I managed to compile it with an old arch.make copied from Siesta 2.0.2, but > that's only because the configure script from FoX runs successful in this > case. > I want to use a new MPI version (OpenMPI) instead, because the old one was > specific to InfiniPath, and I don't have that on the complete cluster. If I > specify the OpenMPI mpif90 instead, it fails. > > Here is what I do (trying to compile it from scratch): > > #tar --gzip -xf ~hf63/siesta-3.0-b.tgz > #cd siesta-3.0-b/Obj > #sh ../Src/obj_setup.sh > #cp ~/arch.make . > #make > > Seems to be correct. Just one tip: if you want to compile many different versions of siesta, you can simply make one directory for each and, inside each directory, issue ../../Src/obj_setup.sh and proceed from there. > This gives the following output: > > Compilation architecture to be used: intel9-cmkl8-mpi > If this is not what you want, create the right > arch.make file using the models in Src/Sys > > (...) > > checking whether the Fortran compiler works... configure: error: cannot run > Fortran compiled programs. > If you meant to cross compile, use `--host'. > See `config.log' for more details. > make: *** [FoX/.config] Error 1 > > I don't want it to run compiled programs! You should :) otherwise you'll never be able to run siesta. Now seriously, I am not sure of what the problem might be exactly, but it basically says that your fortran compiler is not working that well. What is the compiler you are using? In your output it says intel 9, is it correct? (If you are not sure, just try mpirun -V ; if it's intell, it's gonna tell you its build as well.) If it's Iv9, then, have you tried using a newer version instead? Intel v 9, in my experience, has some nasty bugs that would affect the execution of a few things in siesta-2.0, and they could manifest, perhaps, in the compilation of the newer version of siesta - never tried it, though. The run-time errors I had in siesta-2.0 disappeared when I upgraded to 10.1. You can also try using a safer compiler, which is g95, at the expense of less efficiency/adrenaline. The nice thing is, if you are using scalapack and blacs from the cmkl, it's possible that g95 would be able to link them - it does link the serial mkl libraries, at least. Cheers, Marcos
