how to run MD in 20000 steps continuously

Samuel Andermatt samuel.a... at student.ethz.ch
Thu Sep 8 09:25:06 UTC 2016


Well, you can always change the source code as CP2K is open source, but 
changing your input file might be easier. In general what I see with your 
input file is that you have set EPS_PGF_ORB to 10^-32 which is really low. 
In general you should probably try o make changes to the input file to 
reduce the memory footprint. It is also strange that you had enough memory 
for 381 steps, as the memory footprint should not change too much over the 
curse of a simulation.
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