If you use deepmd-kit in a GPU environment, the acceptable value range of some variables are additionally restricted compared to the CPU environment due to the software's GPU implementations:
- The number of atom type of a given system must be less than 128.
- The maximum distance between an atom and it's neighbors must be less than 128. It can be controlled by setting the rcut value of training parameters.
- Theoretically, the maximum number of atoms that a single GPU can accept is about 10,000,000. However, this value is actually limited by the GPU memory size currently, usually within 1000,000 atoms even at the model compression mode.
- The total sel value of training parameters(in model/descriptor section) must be less than 4096.
- The size of the last layer of embedding net must be less than 1024 during the model compression process.