Page History

gamess

Hoffmann
Scheraga?

Also, Ananth (at CAC cluster)?
4/2014, on Hoffmann's: As a favor, ChemIT helped researcher finish intallationinstallation.

VASP

Hoffmann

Unusual licensing, via Hoffmann
2011 license (v5.2, as of 4/14). Arrives in source, so must compile (Fotran).
Q: Andreas: Used non-licensed Intel compiler for OpenMPI. But compilers must match?
4/2014: As a favor, ChemIT installed v5.3.5, compiled with GCC compiler.

OpenMPI

Hoffmann

See VASP, above. Compilers must match versions? Needs both Fortran and C compilers?

ADF

Hoffmann

Materials Studio

Hoffmann

yaehmop

Hoffmann

molden

Hoffmann

Quantum Expresso

Hoffmann

Also, Ananth (at CAC cluster)?

CUDA coding

Scheraga

Yi He