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ECP-copa / CabanaMD

Molecular dynamics proxy application based on Cabana
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CabanaMD/N2P2 feature limitations #97

Open moabe84 opened 3 years ago

moabe84 commented 3 years ago

Hi. I am trying to use the CabanaMD/n2p2 interface for my ML MD simulations. The interface works for the nnp example well, but when I tried it for my system, it's turned out that it doesn't support some of the Lammps features, like boundary, and most importantly it only works for the NVE simulations. I wonder if there is any plans to extend the capabilities of the interface. Thanks.

Best, Mostafa

streeve commented 3 years ago

Thanks for your interest! We do not have any plans to significantly update CabanaMD with LAMMPS features in the near future.

However, we are working on a LAMMPS Kokkos version of the n2p2 interface used here that should have very similar performance. That will be posted and discussed on https://github.com/CompPhysVienna/n2p2 and https://github.com/lammps/lammps

moabe84 commented 3 years ago

Hi Sam, Thank you. I look forward to hearing about the LAMMPS Kokkos version of the n2p2 interface.

Mostafa