Page History

Gaussian

Collum, Hoffmann, Scheraga

Linux and Mac (64-bit).versions are source code which ChemIT must compile using expensive PGI compiler (below).
(N.B. Executable provided to CCB of Windows versions 32- and 64-bit.)

Orca

Collum, Hoffmann, Lancaster
Scheraga?

SBGrid setup

Crane

gromacs

Crane (Lancaster), Lancaster, Scheraga, Widom

Compiler: Intel

Scheraga
Hoffmann borrowing it, a bit.

Also, Ananth (at CAC cluster)

Compiler: GCC

Compiler: PGI

(Q: Installed on any cluster, or is compilation work done on a dedicated Linux workstation instead?)

Used by ChemIT since required to compile Gaussian.

YUM

(Yellow Dog) Update manager

Driver: CUDA

Scheraga

gamess

Hoffmann
Scheraga?

Also, Ananth (at CAC cluster)?

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?

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)?