[DFTB-Plus-User] Problems with DFTB Stable version 19.1

[Zhu, Junmian]

Dear DFTB+ Community,

I have experienced problems with MPI-enabled DFTB+ geometric optimization calculation (version: 19.1 stable release), and am able to reproduce the problem. When running the command “mpirun -np 9 dftb+” with the given input file, DFTB+ always stops at geometric step 59. Even though the DFTB+ process is still running at the backend as shown by “top” command, it stops streaming any output and got stuck there for more than 12 hours.

The behavior of DFTB+ is quite strange, because DFTB+ is able to continue to run and finish the calculation if the process is killed and restarted again, using the previous output geometry and charges. Multiple tests on the same computer give exactly the same output and get stuck exactly at step 59. (Changing number of processors only changes the step it got stuck, and OpenMP is disabled.)Therefore, I suspect this is an issue with the DFTB+ software and would like to request help on solving this problem.

Thank you very much,

Junmian Zhu
University of California, Berkeley


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