[DFTB-Plus-User] R: transport with parallelisation in anaconda version

[Alessandro Pecchia]

Dear Hafid,

 

I think in the latest release 20.2 transport should be on anaconda. Maybe the MPI version is not available.

In fact the compilation should be simple: look at config.cmake and enable TRANSPORT.

Relevant for transport:

 

WITH_MPI    TRUE

WITH_OMP    TRUE

WITH_TRANSPORT    TRUE

All the other components can be left FALSE

 

Set also

TEST_MPI_PROCS “2” (or more  depending on your test system)

TEST_OMP_THREADS “2” (or more)

 

Remember to issue:

$ git submodule update --init --recursive 

 

Then, hopefully, if you simply do:

 

$ mkdir build; cd build

$ cmake –C ../config.cmake ..

$ make –j

 

It should work. 

cmake might have some problem in detecting the correct compilers/libraries. If your system is well configured with modules (module load …) then things have more chance to work.

 

IF you still find several problems let us know.

 

Regards,

 

Alex Pecchia

 

 

 

Da: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di khalfoun hafid via DFTB-Plus-User
Inviato: venerdì 27 novembre 2020 11:30
A: dftb-plus-user at mailman.zfn.uni-bremen.de
Cc: khalfoun hafid
Oggetto: [DFTB-Plus-User] transport with parallelisation in anaconda version

 

Dear Users

 

We are trying to compile DFTB+ in order to study transport properties  with (MPI) parallisation. However , as non specialist technical users, this procedure of complation with different options looks very hard for us.  

 

Can you tell me if the Transport with  parallelisation is planned to be introduced soon in the Anaconda version ? 

 

Thanks 

 

Hafid

 

 

 

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