How much GPU memory is required to perform MD simulations with millions of atoms?

[DingChangjie]

I'm trying to perform radiation damage simulations (i.e., cascade simulations) with a compressed deep potential. Typically such a system contains millions of atoms. How much GPU memory is required to perform such a simulation? Could anyone recommend suitable GPU? Thanks

[Taixi-Feng]

Try to use a DP-compress model. This reduces computational costs, but there may be issues with model unavailability. I ran a about 10,000 atom simulation system using less than 2000MB of memory on the V100s

[njzjz]

Our paper has some results. I want to note that, with MPI, you do not need to run simulations on only one GPU.