[DFTB-Plus-User] DFTB+ installation

Ben Hourahine benjamin.hourahine at strath.ac.uk
Tue Aug 13 10:52:39 CEST 2019

Hello Bernard,

Just to clarify, Bálint means MKL (which for intel cpus will be faster),
which is freely available at the moment. The -lopenblas choice will work
if openblas is installed in a standard location path (use -L to specify
if not and if you are dynamically linking the binary also in

One thing to watch out with openBLAS is that it (for reasons that are
unclear) can request x2 the number of threads that are specified in some



On 13/08/2019 08:33, Bálint Aradi wrote:
> On 12.08.19 22:00, Bernard Ramos via DFTB-Plus-User wrote:
>> I have a related question though. How do I configure DFTB+ to use OpenBlas?
> By specifying -lopenblas for the LIB_LAPACK variable.
> Anyway, I'd recommend you to use the binary from the web-site whenever
> possible. That is linked against an even faster LAPACK/BLAS
> implementation, so you you should get better performance than with OpenBlas.
> Best regards,
> Bálint
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