"non-numeric floating-point value" error while using distanceXY

From: Olya Kravchenko (ovkrav_at_gmail.com)
Date: Wed May 30 2018 - 09:06:00 CDT

Hi all,

after I added distanceXY colvar my ABF job quits at the first step with the
following error:

Reason: FATAL ERROR: can't use non-numeric floating-point value as operand
of "-"
    while executing
"expr sqrt(($x-$x0)*($x-$x0) + ($y-$y0)*($y-$y0) + ($z-$z0)*($z-$z0))"
    (procedure "calcforces" line 31)
    invoked from within
"calcforces 10010 0 "

I am stuck with this error and would very much appreciate some help. This
error only comes up when I add distanceXY entry, without it everything
works well.

Here is my input file:

colvarsTrajFrequency 500
colvarsRestartFrequency 5000

colvar {
   name IonDistance

   width 0.1

   lowerboundary 64.0
   upperboundary 70.0

   lowerwallconstant 100.0
   upperwallconstant 100.0

   distance {
   oneSiteTotalForce
      group1 {
         atomnumbers { 66463 }
      }
      group2 {
         dummyAtom (1.485, -0.486, -0.418)
      }
   }
}

colvar {
   name distanceXY

   width 0.1

   lowerboundary 0.0
   upperboundary 4.0
   upperwallconstant 100.0

   distanceXY {
   oneSiteTotalForce
     main {
        atomnumbers { 66463 }
     }
     ref {
        dummyAtom (1.485, -0.486, -0.418)
     }

   axis (0.6, 0.6, -0.7)

  }
}

abf {
  colvars IonDistance distanceXY
  fullSamples 500
  hideJacobian
}

Thanks in advance!

olga

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