gmx order -sl indexing out of bounds - Redmine #2104

Archive from user: Edgar Galicia

I am having problems when running “gmx_order” utility. When I give the command -sl to divide the box into slices the utility works properly only for certain values and for others not.

If option -sl 200 is selected the error presents but if a greater number as 250 is put in, the utility runs without any problem.

Hope to find a solution in the meanwhile by myself.

(from redmine: issue id 2104, created on 2017-01-26 by gmxdefault, closed on 2017-03-17)

• Changesets:
  • Revision 48d68b70 by David van der Spoel on 2017-02-03T21:42:30Z:

Fixes SEGV in gmx order.

gmx order used a cumbersome floating point method to compute
an index in a histogram leading to index -1. The present code
is simpler and robust, in fact the old code was likely wrong.

Fixes #2104

Change-Id: Ic3c15917eebe6c4964cd5cb053dfa4f05781cb73

• Uploads:
  • nvt3mix.tpr
  • order.ndx
  • nvt3mix.trr