[CP2K-user] cp2k output not printing but the job is running

Gerard pareras niell gpar... at gmail.com
Thu Mar 21 15:21:27 UTC 2019

Dear Raghav,

I'm facing the same problem as you.

I'm trying to run just a B3LYP GEO_OPT calculation. The job starts running 
but after hours there is no updated on the output file.

Until now I've been working with the same geometry but using PBE instead 
and I got no problem.

I was thinking if could be a problem with the memory that calculation 
requires, however after trying different values there was no change.

I'm working with cp2k version 6.1 on Piz Daint. I've also attached my 
input, output, geometry files and the submission script.

Any help would be really appreciated.

Thank you.
Kind regards,

El jueves, 21 de marzo de 2019, 1:22:26 (UTC), Raghav escribió:
> Dear all,
> I have been facing this issue with cp2k on our *HPC cluster*, I'm running 
> a job on the cluster using *cp2k-5.1* compiled with intel17 compilers, 
> the job starts but the *output is not* *printing* in the out file and the 
> job keeps running in the background and gets killed after the end of 
> walltime. I have attached an *out* file for a calculation which is still 
> running on the cluster for the last 30 hrs and the output is still the 
> same. 
> I faced the *same issue* with cp2k-5.1 installed via toolchain along with 
> *mpich-3.2*. Seems like the issue is with mpich (whether intel or not).
> In some other trial runs a few starting steps were printed but then the 
> output printing stopped and the job kept on running on the nodes till the 
> end of walltime.
> I have attached the *out* file along with the JOB script i'm using for 
> job submission.
> I would really appreciate some help.
> Thanks and Regards,
> Raghav
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