From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Thu Aug 02 2012 - 19:15:51 CDT
Hello Rui, can you send the number of simulation steps, or even better the
other configuration files? You can send them off list if you prefer.
Giacomo
On Thu, Aug 2, 2012 at 8:06 PM, Rui Zhang <zhangrui1002_at_gmail.com> wrote:
> Hi,
> I was trying to calculation the auto-correlation function for a colvar.
> But the corrfunc.dat file was produced even though the calculation was
> finished successfully. And the output showed:
>
> colvars: Initializing a new collective variable.
> colvars: # name = Lysdist
> colvars: Initializing a new "distance" component.
> colvars: # componentCoeff = 1 [default]
> colvars: # componentExp = 1 [default]
> colvars: # period = 0 [default]
> colvars: # wrapAround = 0 [default]
> colvars: # forceNoPBC = off [default]
> colvars: # oneSiteSystemForce = off [default]
> colvars: Initializing atom group "group1".
> colvars: Atom group "group1" defined, 1 initialized: total mass =
> 15.9994.
> colvars: Initializing atom group "group2".
> colvars: Atom group "group2" defined, 1 initialized: total mass =
> 14.007.
> colvars: All components initialized.
> colvars: # width = 1 [default]
> colvars: # lowerBoundary = 0 [default]
> colvars: # lowerWallConstant = 0 [default]
> colvars: # upperBoundary = 0 [default]
> colvars: # upperWallConstant = 0 [default]
> colvars: # expandBoundaries = off [default]
> colvars: # extendedLagrangian = off [default]
> colvars: # outputValue = on [default]
> colvars: # outputVelocity = off [default]
> colvars: # outputSystemForce = off [default]
> colvars: # outputAppliedForce = off [default]
> colvars: # runAve = off [default]
> colvars: # corrFunc = on
> colvars: # corrFuncWithColvar = "Lysdist" [default]
> colvars: Calculating auto-correlation function.
> colvars: # corrFuncType = coordinate
> colvars: # corrFuncOffset = 0 [default]
> colvars: # corrFuncLength = 1000
> colvars: # corrFuncStride = 1 [default]
> colvars: # corrFuncNormalize = on [default]
> colvars: # corrFuncOutputFile = "stats2.Lysdist.corrfunc.dat" [default]
>
> Could you help me check why there's no output for corrfunc? Thank you!
>
> Rui
>
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