[DFTB-Plus-User] How to run MD simulations in parallel using many cores

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu Mar 7 13:51:29 CET 2013

Dear Chao,

> I would like to run some MD simulations in parallel using many cores, but I do not know if the dftb+ can run MD simulations in parallel on any machines.

If you use the precompiled binary (compile the code yourself and link it
agains MKL), it will automatically launch so many threads as you have
cores in your machine. Alternatively, with the environment varialbes
OMP_NUM_THREADS you can set it to a lower value, if needed.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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