MartinPeschel

SEGFAULT in qm.F90 with a large system

1

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...

SHARC produces differently formatted output.log, that can not be read by diagnostics.py

2

Hi everyone! When running my trajectories, and trying to get the diagnostics, `diagnostics.py` produces the error `An error occured while trying to extract the status. Files may be corrupted.` for...

Issues with overlap calculation in Bagel Interface

15

Hi! I have encountered an issue when running initial conditions with the Bagel interface. The Bagel calculation runs smoothly. The calculation of the initial overlaps crashes. QM.out: ``` >>>>>>>>>>>>> Starting...

Diagnostics.py: "Intruder states: Missing steps in output.log" when extending a trajectory

1

Hello everyone! I ran a trajectory to `tmax` successfully, then increased `tmax` and added `restart` to the input to get more simulation time. When analyzing the result with `diagnostics.py` the...