Optimization and Parallelization of DFT and TDDFT in GAMESS on DoD HPC Machines
HIGH PERFORMANCE TECHNOLOGIES INC RESTON VA
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The quantum chemistry package General Atomic and Molecular Electronic Structure System GAMESS is employed in the first-principles modeling of complex molecular systems by using the density functional theory DFT as well as a number of other post-Hartree-Fock HF methods. Both DFT and time-dependent DFT TDDFT are of particular interest to the DoD Computational Biology, Chemistry, and Materials Science CCM. Millions of CPU hours per year are expended by GAMESS calculations on DoD high performance computing HPC systems. Therefore, any reduction in wall-clock time for these calculations will represent a significant saving in CPU hours. As part of this work, three areas for improvement were identified 1 replacement of the exchange-correlation XC integration grid, 2 TDDFT parallelization, and 3 profiling and optimization of the DFT and TDDFT codes. We summarize the work performed in these task areas and present the resulting speed-up. Many of our software enhancements are available to the general public in the 11APR2008R1 version of GAMESS with the anticipation that all of them will be available in a future release version of GAMESS.
- Physical Chemistry
- Numerical Mathematics
- Computer Systems