Hi all, Given that many people are actually having problems compiling whatever version of Siesta after 2.x, I have decided to send a small, ultra-concise, step-by-step guide to compile siesta as I have done in my desktop and my laptop. I suppose it will be the case of many people here, so I forward an email I sent to a colleague some time ago for the compilation of siesta 3.0-rc1. I have just tested the executable with the nanotube 5-0 test on a dual core desktop and it runs fine. So, I expect thos instructions to work for most multicore computers.
Steps for compiling Siesta 3.0-rc2 0 - Very very very very very important: *ifort 10.1* *(11, at least until some time ago, didn't work. It's buggy and it will only waste your time - and the time of the people of the rest of the list)* and mkl 10.0.1.014. Again, without this, you'll probably be wasting your time, and everyone else in the list's as well. Don't forget to set the environment variables with the appropriate scripts for ifort and mkl. Also, search netlib.org for the Blacs and Scalapack. 1 - I am using mpich2-1.2.1. If you want to use a newer version, feel free to do so, but please download mpich2. It's faster to compile, and it's known to work. 2 - Type tar -zxvf for the mpich tarball and, for configuring: ./configure F77=ifort FFLAGS=-O2 F90=ifort F90FLAGS=-O2 --enable-f90 3 - Type make install. For installing in the default directories, you will need root access. If you don't have root access, ask the sysadmin or your closest Linux guru to install ifort 10, the mkl and mpich with the instructions given in steps 0-3. If you install in "unconventional directories" then don't forget to inclued them in your PATH environment variable, preferably before anything else that was already set. 4 - With mpich compiled, it's time to compile BLACS. There's no need to be root for that - just use the one I am sending here. Adapt the Bmake.inc inside the root directory to reflect the installation directories you need: mpif90, mpi include files and all that jazz, and type make mpi . 5 - Compile scalapack. I am using scalapack 1.7.5. Adapt SLmake.inc as needed and type make. 6 - Use the arch.make included in this email to compile siesta after having creating the compilation directory with $SIESTA_HOME/Src/objsetup.sh. Adapt arch.make to reflect the directories where all the libraries are found. and type make. 7 - Start the mpd and run siesta in parallel (you might end up not being able to hold some tears, hopefully out of happiness :D ) Hope this helps. It is also possible to use the Blacs and Scalapack included with the mkl, but for this you'll have to search the list archives after November 2009... Cheers, Marcos
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