[Debichem-devel] Bug#935994: Bug#935994: nwchem: NWChem compiled with long int lapack/blas interface?

[Michael Banck]

Hi,

On Thu, Oct 31, 2019 at 01:35:00AM +0000, Mo Zhou wrote:
> Hi NWChem maintainers,
> 
> blas/lapack lib maintainer here.
> 
> > I don't follow it closely, are you saying that both the refblas/lapack
> > packages now provide a 64bit int interface, and MKL? Or just MKL?
> 
> both. We additionally compiled a 64bit-indexing version of src:lapack,
> namely libblas64-dev and liblapack64-dev.
> 
> Once built against the standard implementaiton, users could switch
> the underlying blas64/lapack64 with the update-alternatives mechanism.
> https://wiki.debian.org/DebianScience/LinearAlgebraLibraries
> 
> e.g libopenblas64-0 (still in exp), libblis64-2,
> libmkl-rt (need to export MKL_INTERFACE_LAYER=ILP64 when actually using)
> 
> However I don't recommend compiling debian packages with the
>   -lmkl_gf_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_ilp64 ...
> way as it would drive the package into contrib.

Cool, thanks for the explanation.

If somebody (Giacomo?) wants to come up with patches to switch NWChem
over to 64bit Blas, that'd be great. I'm pretty busy right now and won't
have time for a while to look into it myself.


Michael