Hello everyone!
I ran into a very strange bug using the fix ave/histo. The intended
histogram is the binning of atom's displacements over time. Then I
issued
compute disp all displace/atom
fix hist all ave/histo 5000 1 5000 -0.25 0.25 50 c_disp[4]
file hist.30ta.${ind} beyond ignore mode vector
At step 0, everything fine (all atoms with no displacement). Then at
5000, I get:
5000 50 794 206 -1.08396 0.951745
1 -0.245 11 0.0138539
2 -0.235 9 0.011335
3 -0.225 10 0.0125945
...
23 -0.025 23 0.0289673
24 -0.015 21 0.0264484
25 -0.005 24 0.0302267
26 0.005 44 0.0554156
27 0.015 21 0.0264484
28 0.025 24 0.0302267
...
48 0.225 6 0.00755668
49 0.235 9 0.011335
50 0.245 6 0.00755668
which is very odd since the compute displace/atom always gives positive
values (I checked with other output commands). What could be wrong?
I am using the 8 jan 2013 version. Any help on the matter is welcome.
Best,
Luis Goncalves