Computing Links

  1. OHMMS -- Molecular Dynamics, feature detection, free energy
  2. Benchmarking performance*
  3. Platforms
  4. NCSA data link (technical info)
  5. PAW Page
  6. Object Oriented Programming
  7. Preprocessors and Compilers
    1. KAI/KAP, premier optimization software
    2. KAP for DEC OSF/1,
    3. C++
      • On alphas, use /usr/ucb/man to see C++ commands (since they are gzipped)
      • Use bnu to view; double click on entry:
          "Compaq Tru64 Unix online Documentation Library"
          under "Programming Tools and Languages"
          double click on "Compaq C++ for Tru64 UNIX"
        These and more are available at Mindview
      • books by Bruck Eckel:
    4. Forrtran 90
    5. PGI, other software optimization company.
  8. Packages for C++ Scientific Computing
  9. Packages for Fortran Scientific Computing
  10. Help for classical MD
  11. Special code help: LDA and TB
  12. ABINIT
  13. CPMD DFT-MD including even B3YLP. Parallel version on bluegene.
  14. Accessing LDA codes., LDA help page, from Douglas Allan
  15. Density functional homepage
  16. Florian Kirchhoff Tight-Binding codes:,
    local version of TB-MD user guide downloading instructions, Code location, need to get password from Florian.
  17. LMTO review article [gzipped postscript]
  18. Challacombe density-matrix minimization for linear scaling self-consistent field theory
  19. Linear scaling electronic structure methods [pdf, RMP 71, 1085-1123 (1999), Linear scaling TB for metals, Goedecker [gzipped postscript]
  20. GW implementation: object-oriented, efficiency, parallelization.
  21. Documents on packages
  22. Local, possibly useful, computing help
  23. Other, possibly useful, computing help
  24. Dictionaries of Computing
  25. Top 500 Computers

Performance, n.:
A statement of the speed at which a computer system works. Or rather, might work under certain circumstances. Or was rumored to be working over in Jersey about a month ago.

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Computing Links

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