Hi-
Dumping atoms in a dynamic group seems to work fine, except when using run_style respa. In that case, the dynamic group seems to be treated as a static group, with the members determined by whatever was in the group when it was created. See the example script attached, which prints out the number of atoms in the group at each timestep. It is constant with respa and variable with verlet.
-Steven
in.dynamicDump (729 Bytes)
Hi-
Dumping atoms in a dynamic group seems to work fine, except when using
run_style respa. In that case, the dynamic group seems to be treated as a
static group, with the members determined by whatever was in the group when
it was created. See the example script attached, which prints out the number
of atoms in the group at each timestep. It is constant with respa and
variable with verlet.
it is less a bug but rather a missing feature.
the code that updates the group membership is not executed with run style respa.
support for that would need to be added. i'll look into it. shouldn't
be difficult.
thanks for reporting,
axel.
Thank you
-Steven