problem with cp2k parallel version

stph... at stph... at
Tue May 22 13:28:58 UTC 2018

Hi Alfio
Many thanks for your reply I am using cp2k4.1 and  intel-2016.2.181 as 
compiler. The 2017 version of MKL library was buggy. Please which are the 
old flags in the arch file.

On Tuesday, May 22, 2018 at 2:18:50 PM UTC+2, Alfio Lazzaro wrote:
> Hello,
> could you check which compiler version are you using? Some Intel compiler 
> versions are buggy. Take a look at: 
> Then, which version of the CP2K are you using? You have some pretty old 
> flags in your arch file...
> Best regards,
> Alfio
> Il giorno martedì 22 maggio 2018 13:58:52 UTC+2, stp... at ha 
> scritto:
>> Dear All
>> I have a problem with cp2k_popt. when I submit a job on our cluster, it 
>> will stop writing output after 35 MD steps ( while I asked for 2000)  while 
>> the cluster server shows that the job is still running. Moreover, there is 
>> no error message. The same job runs till the end with the serial version 
>> cp2k_ssmp. I tried to play with the CPUs number  but was not succesful. 
>> Attached are the input files,  submission scripts and the file I used in 
>> the arch directory to compile cp2k.
>> Could someone help?
>> Regards 
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