intel bug with CP2K 5.1 version?

Phil G. phil... at aol.com
Mon Jan 15 15:43:56 UTC 2018


Dear CP2K fans,

since our HPC gets the new module version of CP2K (5.1-intel-2017b), after 
submitting the batch file and starting the MD, the simulation was 
stopped/aborted due to the error message: "Dipole correction needs more 
vacuum space above the surface"
This error does not occur if the MD simulation was run with older module 
version of CP2K (3.0). Is there a bug in the new module file of CP2K 
5.1-intel-2017b ?

Here the files are attached here.

Kind regards,

Phil

 
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