[CP2K-user] [CP2K:11401] Convergence difference with different number of pocessors for an input

[Mohammad Shakiba]

Thank you so much. I will reinstall it.

On Monday, March 11, 2019 at 2:29:32 PM UTC+3:30, Matthias Krack wrote:
>
> Hi 
>
>  
>
> The output files from the water benchmark which you attached show that you 
> have an invalid CP2K installation (wrong results). You need first to fix 
> your CP2K installation and then validate it using the regression tests, 
> before you start your project runs.
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *Mohammad Shakiba
> *Sent:* Sonntag, 10. März 2019 21:24
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *Subject:* Re: [CP2K:11401] Convergence difference with different number 
> of pocessors for an input
>
>  
>
> Thanks for fixing the input problems. I changed the PSOLVER to MT and add 
> PERIODIC NONE in the CELL section. Its convergence was better when started 
> but does not change from 0.01 in further steps.
>
>  
>
> I tried that with a test input of cp2k in the 'test' folder 
> ('/test/QS/benchmark/H2O-64.inp') with 32, 16 and 4 number of cores with 
> OMP_NUM_THREADS=1. The results are attached. The input with 32 number of 
> cores diverges and stops. With the other two also it does not converge for 
> the time I put them for a short run.
>
>  
>
> I have 88 CPU cores on one node. Do you think the problem is with 
> compiling? I used the method in 
> https://xconfigure.readthedocs.io/en/latest/cp2k/README/ with 
>
>
> source /opt/intel/compilers_and_libraries_2017.1.132/linux/bin/compilervars.sh intel64
>
>  
>
> and libxsmm-1.9 since I could not install that with 
> ./install_cp2k_toolchain --with-gcc=install (there was gcc 4.4 installed on 
> the cluster but with ifort 17.0.1). I also used both cp2k 6.1 and cp2k 7.0 
> with 'psmp' and 'popt' versions but it did not change.
>
> Besides all the problems above, I have one more question: does this happen 
> when we use a high number of processors with cp2k or with a higher the 
> number of processors we always get a better performance? 
>
>  
>
> Thanks.
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+... at googlegroups.com <javascript:>.
> To post to this group, send email to cp... at googlegroups.com <javascript:>.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190312/0442dfbf/attachment.htm>