We report herein, the implementation of a second‐order Moller–Plesset perturbation theory (MP2) program on the IBM LCAP parallel supercomputers. The LCAP systems comprise IBM 308X hosts and 10 FPS‐X64 attached processing units (APs). The APs are interconnected by a 512 Mbyte shared memory which allows rapid interprocessor communication. All the computationally demanding steps of the MP2 procedure execute efficiently in parallel. Parallel computation of two‐electron integrals is accomplished by distributing the loop over shell blocks among the APs. Parallel Fock matrix formation is achieved by having each AP evaluate the contribution of its own integral sublist to the total Fock matrix. The contributions are added together on the host, and the sum diagonalized either on the host or on a single AP. The parallel implementations of the integral transformation and the MP2 calculation are less straightforward. In each case, the use of the shared memory is essential for an efficient implementation. Details of the implementations and performance data are given.
ASJC Scopus subject areas
- Computational Mathematics