| | 1 | [[PageOutline]] |
| | 2 | = Software With Built-in Checkpointing (Under construction) = |
| | 3 | (content subject to change prior to the workshop) |
| | 4 | |
| | 5 | ||='''Software'''=||='''Domain'''=||='''Checkpoint Support'''=||='''On Cypress'''=||='''On LONI'''=|| |
| | 6 | |||||||||| '''Molecular dynamics (MD) & materials science''' || |
| | 7 | ||'''GROMACS'''||MD||Automatic .cpt files, periodic save/restart|| Y || Y || |
| | 8 | ||'''LAMMPS'''||MD||write_restart / read_restart|| Y || Y || |
| | 9 | ||'''NAMD'''||MD||Native restart via binary checkpoints|| Y || Y || |
| | 10 | ||'''CP2K'''||Quantum chemistry / MD||Wavefunction + state checkpoints|| N || Y || |
| | 11 | |||||||||| '''Machine learning / Deep Learning (DL) / AI on HPC''' || |
| | 12 | ||'''!PyTorch'''||DL||torch.save() model & optimizer|| N || Y || |
| | 13 | ||'''!TensorFlow'''||DL||Keras / tf.train checkpoints|| N || Y || |
| | 14 | ||'''Chainer'''||DL||Native serialization|| N || Y || |
| | 15 | |||||| '''Quantum chemistry & electronic structure''' || |
| | 16 | ||'''VASP'''||Density Functional Theory (DFT)||WAVECAR, CHGCAR restart|| Y^*^ || Y || |
| | 17 | ||'''Quantum ESPRESSO'''||DFT||restart_mode='restart'|| Y || Y || |
| | 18 | ||'''Gaussian'''||QC||Binary restart files|| Y || Y || |
| | 19 | |
| | 20 | ^^* '''pyvasp''' in conda virtual environment with module '''anaconada3/2023.07''' |
