CP2K running slow

Tanmoy Paul tanmo... at gmail.com
Tue Oct 28 14:10:43 UTC 2014


 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          
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