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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