From: Rui Zhang (zhangrui1002_at_gmail.com)
Date: Thu Aug 02 2012 - 19:06:25 CDT
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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