Voronoi analysis

[ryanp]

I am attempting the voronoi analysis option using the CHG_C2H4a example file supplied on the webpage

./bader -c voronoi CHG_C2H4a


ITERATION: 5
EDGE POINTS: 1161255
REASSIGNED POINTS: 0

RUN TIME: 132.61 SECONDS

CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************

RUN TIME: 2.55 SECONDS

WRITING BADER ATOMIC CHARGES TO ACF.dat
WRITING BADER VOLUME CHARGES TO BCF.dat

NUMBER OF BADER MAXIMA FOUND: 2652
SIGNIFICANT MAXIMA FOUND: 10
NUMBER OF ELECTRONS: 12.00000

CALCULATING VORONOI CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **

.. Is there any info on how long this analysis should take .. i have been stuck at 5% for the last hour ...

$ top

PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
32017 ryanp 25 0 44244 42m 416 R 100 1.1 60:44.19 bader


perhaps i have missed something in the compilation ? although i get the same behaviour using the binary executable supplied ..

any info is appreciated..
regards
peter.

[graeme]

The error has been fixed in that latest version (v0.24, 05/30/08), but we still need to link up some output function to display the Voronoi results. In a future release (soon) we will include covalent radii of atoms for this analysis, so that it is somewhat less arbitrary than it is now. This was included mainly as a sanity check, rather than a quantitative analysis.