Aidan Thompson

I am not qualified to comment on whether this is feasible and/or useful. I defer to @donatas-surblys

I agree. Providing this as an option to fix ave/time would be very beneficial. I never again want to figure out the correct form of this expression: varx = (sumxsq...

Yes, your intuition is correct, it is a bit redundant, but it is guaranteed to be correct. The hard part is figuring out the set of atoms that affect the...

Diameter of sphere is twice radius. “Sent from my phone” -- Aidan P. Thompson Distinguished Member Technical Staff 01444 Computational Multiscale Sandia National Laboratories PO Box 5800, MS 1322 Phone:...

No, it is only possible to do that when the potential is truly pairwise additive. That is why we have the full_energy option for all other potentials. For example, in...

An idea that has been floated in the past is leveraging the per-atom energy calculation, which is common to almost all energy models in LAMMPS. This would require a method...

The disadvantages of this compared to `energy_full()`: 1. Guaranteed to be incorrect for `d_MC>0`, unless suitable setting of `comm_modify cutoff` is used 2. Guaranteed to be slower than full_energy for...

Okay, thanks for reminding about the original request. Your suggestion is reasonable and implementation is trivial. I do not see hidden dependencies. I was not able to open your output...

This non-identical Markov chain makes me a little nervous. Can you send me a small example so that I can toggle full_energy myself?

This is not what I was expecting. I need a representative use case with pair hybrid. The more complicated that better, as long as it runs fast.