On Sat, May 03, 2014, Quynh Vo wrote:
>
> I had run equilibration in NPT ensemble for 10 ns. The ETOT had been
> When looking at the output file of NVE run, I see the ETOT, temperature
> and pressure are outrageous. It looked like E is not conserved!
Look at what happens at the very beginning of the NVE run. Run a short
simulation, with ntpr=1. Make sure the energies are the same as at the end of
the NPT run. For NVE you will need to set dt to 0.001, and carefully monitor
what is happening
>
> NSTEP = 107800 TIME(PS) = 10607.800 TEMP(K) = 43292.26 PRESS =289914.1
Since the program is printing out the pressure, my guess is that this may not
be an NVE simulation(?). Do you somehow have ntp=1 but no thermostat? If so,
that is your problem...for constant energy simulations you must set ntp=0.
...hope this helps....dac
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Received on Sun May 04 2014 - 05:00:03 PDT
