[DFTB-Plus-User] DFTB+ installation

[Ben Hourahine]

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
LD_LIBRARY_PATH).//

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
circumstances.

Regards

Ben

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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-- 
        Dr.  B.  Hourahine,  Senior  lecturer
            SUPA, Department  of  Physics,
             University  of  Strathclyde,
              John  Anderson  Building,
          107 Rottenrow, Glasgow G4 0NG, UK.                  
  +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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The University  of Strathclyde  is a  charitable body,
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