CPMD - Mixed Mode Programming
Performance has been tested using up to 1280 processors of HPCx (IBM p690/colony).
The maximum performance achieved was above 1 Tflop/s for a system consisting of 1000 atoms. (~20% of peak performance).
1000 atoms SiC supercell, 256x256x256 Mesh, Cutoff 60 Ry (2,209,586 plane waves)
Mixed approach instrumental to obtain these results
Larger SMPs / better switches will help
- Developed at IBM Zurich from the original Car-Parrinello Code in 1993;
- Since 2001 distributed free to academic institutions (www.cpmd.org); more than 2500 licenses in the first year in more than 50 countries.