[DFTB-Plus-User] Simulation crashes after 8000 steps

[Arun Sharma]

Dear DFTB+ folks,

I am running simulations with KNO3 in water - for a total of 101 atoms. I
am using v.22.2 non-mpi version. The simulations use the input file shown
here <https://pastebin.com/zsYhk2bc>. The same input has led to
successful simulations longer than 50,000 steps for NaNO3 in water. The
KNO3 simulation starts out fine and runs for around 8000 steps and then
suddenly the temperature is shown as Infinity and after some time the
simulation crashes. The temperature during the simulation is shown here
<https://postimg.cc/JHVPHZGp>.

This error message is also displayed by SLURM: "Note: The following
floating-point exceptions are signalling: IEEE_INVALID_FLAG
IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL".

The simulations were running on a single node with 8 cores and 8 GB memory.
The same input file with RangeSeparated=None{} removed runs for a while and
then reports OUT_OF_MEMORY error and crashes.

I wonder if anyone has seen similar behavior in the past and if there are
any suggestions to overcome this problem.

Thank you so much.
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