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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