[lammps-users] calling a compute's compute at steps other than the thermo output steps

  in order to get a difference approximation to a time derivative I need to have my compute called at one step before the thermo output step (as well as the output step). I thought that adding this in the ::compute function:
  int next_compute = output->next_thermo + output->thermo_every -1;

and this in the constructor
  timeflag = 1; // stores list of timesteps to compute

would do the trick but then I looked at Verlet.cpp and it looks like computes are only called at thermo output times.

So, is it possible to call a compute at steps other than the thermo output steps?


Computes are called by other things - not the timestepper. Since
computes don't store their result, it doesn't really make sense
for them not to be called by something else.

So I'd write a fix (which you can have called whenever you want)
and have it call the compute on the timesteps you want and
do the differencing, etc.