Abstract
The parallelization of the diagonalization step of the COLUMBUS MRSDCI program system is reported. A coarse grain algorithm has been developed by means of a segmentation of the trial and resulting update vectors of the iterative Davidson scheme. Message passing based on the TCGMSG toolkit and the global array (GA) tools are used. The latter program system allows an asynchronous access to data structures in the spirit of shared memory. The importance of portable facilities like GA going beyond message passing is stressed for quantum chemical methods and benchmark result for the Intel Touchstone Delta are given.
Original language | English |
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Pages (from-to) | 445-450 |
Number of pages | 6 |
Journal | Future Generation Computer Systems |
Volume | 11 |
Issue number | 4-5 |
DOIs | |
State | Published - Aug 1995 |
Keywords
- Global arrays
- Message passing
- Parallel computing
- Quantum chemistry