Parallel Algorithm Distributing Shell Pairs

Create list of sorted MN shell pairs (descending size) 

Receive work request from a worker If (task index nuN) 

Send next MN pair from list to worker task index = task index + 1 Else 

Send request for MN pair to manager Receive MN pair or finished from manager While (Ifinished) 

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Parallel Algorithms Distributing Shell Quartets and Pairs... 

Outline of the parallel algorithm (c) for two-electron integral computation using dynamic manager-worker distribution of shell pairs MN. Indices M, N, R, and S represent shells of basis functions, Wsheii is the number of shells, p is the process count, and this proc (0 < this proc < p) is the process identifier. 

The high-performance parallel direct MP2 algorithm P2. R, S, M, and N denote shells of atomic orbitals. Occupied orbitals, i, can be processed in batches, I, to reduce the storage requirement. Distributed indices are underlined. R, S pairs are distributed either statically or dynamically as explained in the text. 

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