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

From: Olya Kravchenko (ovkrav_at_gmail.com)
Date: Wed May 30 2018 - 11:40:18 CDT

Please disregard my question, I found a typo in axis values that led to r
not being calculated correctly.

On Wed, May 30, 2018 at 10:07 AM Olya Kravchenko <ovkrav_at_gmail.com> wrote:

> 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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