[DFTB-Plus-User] DFTB+ 19.1 memory leakage

[Schwarz Dr., Paul (FTI)]

Dear DFTB+ users,

I am experiencing memory leakage when doing molecular dynamics runs with DFTB+ on my machine.
My system configuration is:

  *   Ubuntu 18.04 LTS
  *   Intel Xeon CPU
  *   256 GB RAM

I compiled DFTB+ with the ELSI library and have this issue with the ELPA solver. However, I also experience the memory leakage when using the QR solver.
The system I'm simulating consists of 114 C atoms and 10 H atoms (nothing too wild here, no spin polarization).

After setting up my starting structure I do a NVE simulation (see attached input file), starting with 'mpiexec -np 24 dftb+'. I set OMP_NUM_THREADS=1 for the ELPA solver.
I have logged my memory and it shows an exponential growth of memory usage, until after ~ 77.000 MD steps my complete 256 GB RAM are full and the simulation crashes with an MPI error

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 19101 RUNNING AT xxxxxxxx
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

Has anyone experienced the same problems or could help me resolve this issue?
Thanks in advance


Best regards,
Paul Schwarz

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