DeepDriveMD-S: Streaming version of DeepDriveMD

• To set up the environment for Radical ENTK to run the program:

  source radical.sh
  

• To run:

  make
  

• One might need to change various paths in summit_md_test7.py to run on a different account.
• The environment for each Task is set by sourcing powerai.sh that sets up a python environment and loads ADIOS2 module.
• This python environment is build on top of powerai python environment from IBM. Various MD packages like OpenMM, parmed are added.
• The program uses TensorFlow, ADIOS2, OpenMM, parmed, RAPIDS' GPU-accelearted implementation of DBSCAN, LockFile besides standard python packages.