intel bug with CP2K 5.1 version?

Phil G. phil... at
Wed Jan 17 13:43:22 UTC 2018

Hello Alfio,

thank you for your reply. I think it is a problem with the new module. Our 
HPC is a slurm-type computer system (HRSK-II) and it has the EasyBuild 
I use batch-file (*.sh) in order to run the DFT calculation or MD 
simulation on HPC after submitting input and batch files via WinSCP and 
PuTTY program (SSH connection with X11 forwarding). 

Kind regards,


Am Dienstag, 16. Januar 2018 14:50:12 UTC+1 schrieb 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 
> /lustre/scratch2/s2047290/2018/LNpos4x4_H2O_MD_201801_1/BASIS_MOLOPT 
> /lustre/scratch2/s2047290/2018/LNpos4x4_H2O_MD_201801_1/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
> 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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