Software With Built-in Checkpointing (Under construction)

(content subject to change prior to the workshop)

Software	Domain	Checkpoint Support	On Cypress	On LONI
Molecular dynamics (MD) & materials science
GROMACS	MD	Automatic .cpt files, periodic save/restart	Y	Y
LAMMPS	MD	write_restart / read_restart	Y	Y
NAMD	MD	Native restart via binary checkpoints	Y	Y
CP2K	Quantum chemistry / MD	Wavefunction + state checkpoints	N	Y
Machine learning / Deep Learning (DL) / AI on HPC
PyTorch	DL	torch.save() model & optimizer	N	Y
TensorFlow	DL	Keras / tf.train checkpoints	N	Y
Chainer	DL	Native serialization	N	Y
Quantum chemistry & electronic structure
VASP	Density Functional Theory (DFT)	WAVECAR, CHGCAR restart	Y*	Y
Quantum ESPRESSO	DFT	restart_mode='restart'	Y	Y
Gaussian	QC	Binary restart files	Y	Y

* pyvasp in conda virtual environment with module anaconada3/2023.07