[gmx-developers] Understanding disparity in field values of "t_state" class
sanyam at nyu.edu
Thu Mar 1 21:53:13 CET 2018
I was trying to understand fields in the t_state class and it looks like
there is some disparity during the run which I cannot make sense of. I ran
the code for two topologies experiments with the following arguments
mdrun -s m.tpr -rerun m.gro -e m.edr -g m.log
1. A topology which had *1960 atoms *but the *fields for coordinates (x)
and velocities (v) had 1968* items.
2. A topology which had *1793 atoms *but the *fields for coordinates (x)
and velocities (v) had 1808* items.
These numbers that I am reporting have been retrieved while debugging for
the fields natoms, x and v of t_state.
The comments for t_state state that the lists should have been of the same
size as number of atoms. However this doesn't seem to be the case. Could
somebody verify if this is expected? If yes, why so?
Masters in Computer Science
Courant Institute, New York University
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