Compiling the code

Dalton on stallo

First we make sure that we have all required modules loaded:

$ module load python/2.7.3 intel/13.0 mkl/11.0.0 cmake/2.8.9 git/1.8.3.4 openmpi/1.6.2

We verify that mpif90 really resolves to Intel:

$ mpif90 --version

Now we can configure the code:

$ ./setup --mpi --mkl=parallel

And build it:

$ cd build
$ make dalton.x

BLAS/LAPACK errors

On some occasions (at least experienced when compiled sequentially on Ubuntu), there might be errors with missing references to BLAS or LAPACK libraries (the reason is not fully understood, but it could just be that the default version of these libraries on Ubuntu (14.04) is incomplete). This was resolved by following the steps by user ‘treerink’ on http://ubuntuforums.org/showthread.php?t=1505249​

"Go to: System -> Synaptic -> Administration -> Package Manager ->
search on lapack (and/or blas), and mark for installation:

libblas3gf
libblas-doc
libblas-dev
liblapack3gf
liblapack-doc
liblapack-dev

-> Apply "