[CP2K-user] [CP2K:19045] 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).

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