Colvars error

From: Kevin C Chan (cchan2242-c_at_my.cityu.edu.hk)
Date: Tue Nov 25 2014 - 00:10:05 CST

Dear Users,

I just ran into an issue with colvars parameters,

colvars: ----------------------------------------------------------------------
colvars: Collective variables initialized, 1 in total.
colvars: ----------------------------------------------------------------------
colvars: Initializing a new "harmonic" instance.
colvars: # name = "harmonic1" [default]
colvars: # colvars = { ProjectionZ }
colvars: # outputEnergy = off [default]
colvars: # forceConstant = 5
colvars: The force constant for colvar "ProjectionZ" will be rescaled to 20 according to the specified width.
colvars: # centers = { 40 }
colvars: # targetCenters = { 40 } [default]
colvars: # targetForceConstant = 0 [default]
colvars: # outputCenters = on
colvars: # outputAccumulatedWork = on
colvars: Tried to initialize a grid on a variable with undefined boundaries.
colvars: If this error message is unclear, try recompiling with -DCOLVARS_DEBUG.
FATAL ERROR: Error in the collective variables module: exiting.

and the relevant input is:

colvar {
   name ProjectionZ

   width 0.5

   distanceZ {

      main {
        atomsFile main.pdb
        atomsCol B
        atomsColValue 1.0
      }
      ref {
        atomsFile ref.pdb
        atomsCol B
        atomsColValue 1.0
      }
   }
}

harmonic {
  colvars ProjectionZ
  centers 40
  forceConstant 5.0
  outputCenters yes
  outputAccumulatedWork yes
}

From the Error message, I have no idea what’s up.

Thanks in advance,

Kevin
ukevi_at_gmx.hk

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