SEGFAULT in qm.F90 with a large system

[MartinPeschel]

Hi everyone!

I recently tried to run a QM/MM calculation with 1359 atoms and 4 singlet states, that crashed with a surprising segfault. After a (longer) investigation, the culprit seemed to be the variable declarations in subroutine NAC_processing(traj,ctrl), the stack usage of which exceeds the default stacksize on my machine.

The problem can be solved by setting ulimit -s unlimited in run.sh. It would be nice to document this somewhere (or allocate the large arrays in this subroutine on the heap).

Best wishes, Martin