[CP2K:9409] total energy decrease, but KE and PE are conserved during MD simulation

Thomas Kühne tku... at gmail.com
Thu Sep 14 22:14:31 UTC 2017


Dear Bikramjit Sharma, 

be aware that in the canonical NVT ensemble 
the total energy is NOT a conserved quantity. 

Best, 
Thomas Kühne

> Am 14.09.2017 um 20:48 schrieb Bikramjit Sharma <bikram... at gmail.com>:
> 
> Dear CP2K users,
> 
> I am running MD simulations of some isolated ion-water clusters using CP2K. I have first optimized the cluster in g09 and ensured it to be at least a local minima. However, during equilibration, the total energy continuously decreases while KE and PE shows well behaved fluctuations after a few initial steps. I have run the equilibration for 10 ps and I think that should suffice to converge the properties of the system. Even though the total energy keeps on decreasing. I am attaching my input file and the energy plots here. Any suggestion will be highly acknowledged. 
> 
> 
> Thanks in advance,
> 
> 
> Sincerely
> Bikramjit Sharma
> 
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