input for LAMMPS developers at upcoming LAMMPS workshop

Unfortunately I’m not coming to the workshop, but I have been tempted a few times to see if I can add basin-hopping to LAMMPS. I’m not familiar with minima-hopping, is it very similar? Do you think that if I can implenent the one, the other would be simple? If so, I would be willing to look into it in my spare time. I’m not the most experienced developer but if no-one else has time, it’s better than nothing. It would be of great help if I can bother you with algorithm questions every now and then.

I’m not that familiar with the parallelism either, but I can always see how far I can get with stealing/reading bits of code from other fixes and the like. At the very least I can find out how to kludge around it with scatter/gather-functions so I can at least leverage the force/energy computations to parallel LAMMPS, leaving the new code serial.


Because the chat is turning detailed specific and not Lammps related we should take the discussion offline. Still decided to keep this one on the list in case a more advanced user/developer would like to track a bit further our discussion.