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DDMD Executables

Openmm

ORNL Summit

/gpfs/alpine/world-shared/chm155/hrlee/conda/openmm/bin/python

LLNL Lassen

/p/gpfs1/$USER/conda/openmm/bin/python /p/gpfs1/$USER/git/ddmd28/MD_exps/3clpro/run_openmm.py 

Aggregator

ORNL Summit

/gpfs/alpine/world-shared/chm155/hrlee/conda/pytorch-1.6.0_cudnn-8.0.2.39_nccl-2.7.8-1_static_mlperf/bin/python

LLNL Lassen

/p/gpfs1/$USER/conda/pytorch_molecules_master/bin/python /p/gpfs1/$USER/molecules/scripts/traj_to_dset.py

Training

ORNL Summit

/gpfs/alpine/world-shared/chm155/hrlee/conda/pytorch-1.6.0_cudnn-8.0.2.39_nccl-2.7.8-1_static_mlperf/bin/python

LLNL Lassen

/p/gpfs1/$USER/conda/pytorch_molecules_master/bin/python /p/gpfs1/$USER/molecules/examples/example_aae.py

Outlier

ORNL Summit

/gpfs/alpine/world-shared/chm155/hrlee/conda/pytorch-1.6.0_cudnn-8.0.2.39_nccl-2.7.8-1_static_mlperf/bin/python

LLNL Lassen

/p/gpfs1/$USER/conda/pytorch_molecules_master/bin/python /p/gpfs1/$USER/molecules/examples/outlier_detection/optics.py