CP2K running slow

[Samuel Andermatt]

Could you post your input file, knowing which parameters you chose (e.g. 
for the PW cutoff and the basis set) would help.

On Tuesday, October 28, 2014 3:10:44 PM UTC+1, Tanmoy Paul wrote:
>
>
>  Hello CP2K users,
>                             I am new to this field . I have installed cp2k 
> using "sudo apt-get install cp2k" . I am trying to run a QM/MM minimization 
> for 40000 steps using command "mpirun -np 8 cp2k.popt -i inputfile -o 
> outputfile ". It does not show any error message but the problem is it is 
> terribly slow ( around 100 steps per day ) .My system is quite large 
> (~48000 atoms are there ) and the QM-selection contains 150 atoms .I can 
> understand that something has gone wrong with cp2k installation or my 
> understanding about how it works, but I don't know what's going wrong . 
> This may really be an aw-coward question to ask and I am really sorry about 
> that . Can I have your kind suggestions on this topic.
>                                                                           
>                        Regards
>                                                                           
>                        Tanmoy          
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141028/622c3a26/attachment.htm>