Parallel Implementations of GAMESS-UK
Extensive use of Global Array (GA) Tools and Parallel Linear Algebra from NWChem Project (EMSL)
SCF and DFT energies and gradients
- Replicated data, but …
- GA Tools for caching of I/O for restart and checkpoint files
- Storage of 2-centre 2-e integrals in DFT Jfit
- Linear Algebra (via PeIGs, DIIS/MMOs, Inversion of 2c-2e matrix)
SCF and DFT second derivatives
- Distribution of <vvoo> and <vovo> integrals via GAs
MP2 gradients
- Distribution of <vvoo> and <vovo> integrals via GAs