intel bug with CP2K 5.1 version?

[Alfio Lazzaro]

Hello Phil,
I tried your input with CP2K 5.1 compiled with GNU, PSMP version, running 
with 288 ranks and 1 thread, and I cannot get your message.
The only difference is that I changed the 

<     BASIS_SET_FILE_NAME 
/lustre/scratch2/s2047290/2018/LNpos4x4_H2O_MD_201801_1/BASIS_MOLOPT 
<     POTENTIAL_FILE_NAME 
/lustre/scratch2/s2047290/2018/LNpos4x4_H2O_MD_201801_1/POTENTIAL 
--- 
>     BASIS_SET_FILE_NAME BASIS_MOLOPT 
>     POTENTIAL_FILE_NAME POTENTIAL

But I don't think this is the reason for the error...
Therefore it looks like a problem with your new module 5.1-intel-2017b. 
However, it is not clear to me where you are getting this module and how it 
is compiled (is it easybuild? which arch file are you using? which compiler 
version?).
I would recommend running the regtest (if you haven't already) to check if 
the CP2K installation is correct (see https://www.cp2k.org/dev:regtesting)

Alfio


Il giorno lunedì 15 gennaio 2018 16:43:56 UTC+1, Phil G. ha scritto:
>
> 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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