Energy conservation NVT/NVE simulation

alber... at alber... at
Wed Sep 5 07:32:26 UTC 2012

Dear all,

I'm carrying out some tests to reproduce the VDOS of water and I used as
starting points the input files 'H2O-32.inp' and 'H2O-64.inp' in
tests/QS/benchmark directory.

In both cases I ran a NVT simulation at 300K for 15 ps followed by an NVE
simulation on the equilibrated system.

I'm puzzled about the results in the energies: in both NVT and NVE  the 
plot of
"Cons Qty" show a constant and linear drift while temperature, kinetic and
potential energy are equilibrated and stable.

Since "Cons Qty" should be conserved and this is not the case I think that
there are some problems in the setup of the simulation.
I did not modify the parameters of the benchmark inputs but I just added the
thermostat section in NVT and I modified only the printing option.

Thank you very much for your help and suggestions,


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