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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