Hello, I'm trying to merge down the main branch with some local code, partly with a view to submitting (maybe, eventually) but mainly just to consolidate and check work that has been done here by Anwar and not kept up to date.
.....I've come across a change in the pressure calculation on the main branch, fairly recent:
Rudolf Weeber (Hi Rudolf!)
commit 464f2bf67f82a79b56134fe39c4b3a85467df592
- #ifdef ROTATION
- virials.data.e[0] /= (6.0*volume*time_step*time_step);
- #else
virials.data.e[0] /= (3.0*volume*time_step*time_step);
- #endif
....as you might expect, this means that my merged code (if ROTATION is defined) gives half the ideal contribution to the pressure that the old code did, which is a fairly big behaviour change.
Have I messed up my merging, or is there something meaningful happening here which I need to understand?
Josh