LyricZhao / MindSpore-MD

Use MindSpore to simulate problems in Molecular Dynamics

MindSpore-MD

A simple example of Molecular Dynamics simulation on MindSpore and JAX-MD.

Run Simulation

python benchmark.py

Change the dict configs in benchmark.py to configure the simulation.

Multi-GPU MindSpore Simulation

mpirun -n 8 mindspore_multi_gpu.py

Change N and other variables in __main__ function to configure the simulation.