RE: amber-developers: qmmm2/neb_gb ; ./Run.neb_link_atoms_qmgb2 crash on Sun

From: Ross Walker <ross.rosswalker.co.uk>
Date: Mon, 27 Mar 2006 15:38:19 -0700

Hi All,

I have sent the following fix to John to test:

> vlength = 1.0d0/sqrt(vlength) !DIVIDE BY ZERO
> if (vlength<1000.0d0) then
> vector(1:dim) = vector(1:dim)*vlength
> else
> vector(1:dim) = 0.d0
> end if

becomes:

     if (vlength>1.0d-6) then
        vlength = 1.0d0/sqrt(vlength)
        vector(1:dim) = vector(1:dim)*vlength
     else
        vector(1:dim) = 0.d0
     end if

All the best
Ross

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Received on Wed Apr 05 2006 - 23:49:35 PDT
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