Dear all,
Why the sequencing of atoms in dump file is different with that in the data file? I mean the third row in the following data is different in two files. For example: the data file:
1 0 1 .050 36.898 14.643
2 0 1 .994 39.444 16.253
3 0 1 .042 36.901 11.436
4 0 1 1.010 39.446 13.036
5 0 1 .032 36.902 8.242
6 0 1 1.001 39.448 9.837
7 0 1 -.014 36.897 5.048
8 0 2 .990 39.449 6.643
9 0 2 -.019 36.896 1.850
10 0 2 .978 39.450 3.452
11 0 2 1.255 39.094 .561
The dump file:
1 0 1 3.755 39.379 14.661
2 0 1 2.766 36.795 9.866
3 0 2 3.750 39.382 11.458
4 0 2 2.756 36.796 6.674
5 0 2 3.740 39.383 8.266
6 0 1 2.741 36.793 3.482
7 0 1 3.729 39.382 5.074
8 0 1 2.737 36.782 .289
9 0 2 3.719 39.382 1.883
10 0 1 5.535 36.806 14.658
11 0 1 1.255 39.094 .561
I will appreciate it if you could give me some suggestions.
Best wishes,
Xiaojing