Hoomd Rigid Body molecular dynamics error while using multiple gpus

[anisha-yeddanapudi]

Hi,
I've been attempting to run a rigid body molecular dynamics simulation on multiple GPUs. I've installed HoomdBlue with MPI and GPU enabled, and the simulation in question runs perfectly fine on CPU and a single GPU. However, the following error keeps popping up every time I attempt to run the same simulation on multiple GPUs.

Thanks.

[joaander]

This error means that a rigid body cannot find all of its constituents as ghost particles. Nominally, HOOMD-blue should choose a ghost width based on the size of your rigid bodies. For example, you should get an error if the largest distance from a central particle to any constituent is more than half the shortest domain length. I'm not sure what case would cause HOOMD-blue to give this error instead of a domain decomposition error in that case.

Generally, multi-GPU simulations only give performance benefits for simulations with very large numbers of particles (many hundreds of thousands). The extra communication needed for rigid bodies with MPI limits the performance gains.