Higher cut-off (>280Ry) run interruptions

[qinia...@gmail.com]

Simulation system: Water clusters

Software: CP2K 2022.1
Description of the problem: In AIMD simulation, if the plane wave truncation energy CUTOFF=280 Ry and REL_CUTOFF=40 Ry in GPW calculation, the operation can be executed normally; but once CUTOFF is raised, the operation is abnormally interrupted, and there is no error reported in the *.out file. The output is stuck in:
----------------------------------- OT ---------------------------------------
  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

 The system error is: forrtl: severe (174): SIGSEGV, segmentation fault occurred; the solution found in CP2K Google Group is to set: OMP_STACKSIZE=16M. However, after trying to set OMP_STACKSIZE to 16M, 64M and 256M respectively, the problem still cannot be solved. However, after trying to set OMP_STACKSIZE to 16M, 64M and 256M respectively, the problem still could not be solved, and the error was still interrupted (popt, psmp versions both report error).

[Krack Matthias]

Without input and output of your run, it is difficult to give advice.

 

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