On Tue, Sep 20, 2011, Brian Radak wrote:
> When inspecting the duplicate outputs of my TI simulations, the only field
> that does not match exactly (differs in hundredths place) is TEMP. Should I
> be worried?
>
> Here is the last step of 2 500ps constant pressure and temperature
> (Andersen) runs:
Does this happen with other thermostats (ntt =0,1 or 3)? Does it only happen
right at steps where new random velocities are being assigned? Since the
EKTOT values are the same to 8 significant figures, yet the temperatures
differ in the 5th signficant place, my guess is that there is a bug in
computing and printing the temperature.
If you go beyond 500000 steps, do the temperatures printed on the two runs
come back into sync?
...thx...dac
>
> Setting new random velocities at step 500000
> check COM velocity, temp: 0.012618 0.24(Removed)
>
> NSTEP = 500000 TIME(PS) = 500.000 *TEMP(K) = 307.13* PRESS =
> 208.8
> Etot = -12051.3906 EKtot = 2875.8469 EPtot =
> -14927.2375
> ------------------------------------------------------------------------------
>
> Setting new random velocities at step 500000
> check COM velocity, temp: 0.012618 0.24(Removed)
>
> NSTEP = 500000 TIME(PS) = 500.000 *TEMP(K) = 307.16* PRESS =
> 208.8
> Etot = -12051.3906 EKtot = 2875.8469 EPtot =
> -14927.2375
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Received on Tue Sep 20 2011 - 08:00:03 PDT
