intel bug with CP2K 5.1 version?

[Alfio Lazzaro]

Hello Phil,
then, I would suggest to ask to your HPC system administrator to test CP2K 
installation. There is nothing we can do in this forum for you :(

Best regards,

Alfio



Il giorno mercoledì 17 gennaio 2018 14:43:22 UTC+1, Phil G. ha scritto:
>
> 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 
> environment. 
> 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,
>
> Phil
>
> 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 
>>
>> <     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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