I haven't tried this for other thermostats yet, I'll attempt it later
today.
When I restarted the simulation with constant volume (new velocities), I get
the same behavior again, even the first steps do not match. The difference
is also magically always between 0.03 and 0.04, weird?
Attached is a graph of the temperature distance for the beginning of the
restart (it's still running).
Brian
On Tue, Sep 20, 2011 at 10:33 AM, David A Case <case.biomaps.rutgers.edu>wrote:
> 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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--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Wright-Rieman Hall 101
Graduate Program in Chemical Physics : 610 Taylor Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Tue Sep 20 2011 - 08:30:03 PDT
