Cornell University
Department of Physics
Phys 480/680, Astro 690 April 2, 2004
Computational Physics, Spring 2004
Homework Assignment # 6
(Due Thursday, April 8)
Agenda and readings for the week of April 5:
Goal: Optimize to produce efficient, high-precision software to
calculate the electronic structure of atoms within density-functional
theory; explore FLOP rates of various operations and cache performance.
Readings marked NR are from Numerical Recipes: The Art of
Scientific Computing, 2
edition (in C). Readings
marked LN are from the course lecture notes to be found at
http://www.muchomas.lassp.cornell.edu/P480.
Recap of last two weeks of class:
- 03/16 Lec 14: Crout's algoritm for LU decomposition
Reading: NR 2.0, 2.3
- 03/18 Lec 15: Optimization: Amdahl's Law; inner loop tricks
- 03/19 Lab 5: Full, self-consistent solutions for density functional
theory of atoms
- 03/23-03/26: SPRING BREAK
- 03/30 Lec 16: Cache optimization; cache optimization; avoiding cache
misses; BLAS1-3; blocked matrix multiplies; automated empirical
optimization of software (AEOS), automatically tuned linear algebra
software (ATLAS), FFTW
- 04/01 Lec 17: Solution of Poisson's equation in d>1 dimensions; expressive software
- 04/02 Lab 6: Using gprof; avoiding malloc; inlining optimizations.
Preview of coming week:
- 04/06 Lec 18: Use of the DFT/FFT to implement plane wave bases, Fourier factorization theorem
- 04/08 Lec 19: Fourier inversion theorem, Aliasing/Nyquist frequency, Coding in matlab/octave
- 04/09 Lab 7: FLOP performance of basic operations; FLOP rates in octave.
Tomas Arias
2004-04-02
