Various scientific applications are used on CCB clusters. In general, Research Groups are responsible for knowing their software. In many cases, ChemIT staff can assist researchers, but cannot take responsibility or expend unlimited effort.
Cluster software supported by ChemIT
ChemIT primarily responsible for installation and and configuration.
- Researches, who know the associated science, must confirm software is properly installed and configured using known-good sample test-run files.
Research group members are still responsible for learning how to use the software, ensuring their own run files are correct, and any associated de-bugging of their files.
Software |
Used by which Research groups |
Comments |
|---|---|---|
Gaussian |
Collum, Hoffmann, Scheraga |
Linux and Mac (64-bit).versions are source code which ChemIT must compile using expensive PGI compiler (below). |
Orca |
Collum, Hoffmann, Lancaster |
|
SBGrid setup |
Crane |
|
gromacs |
Crane (Lancaster), Lancaster, Scheraga, Widom |
|
Compilier: Intel |
Scheraga |
Ananth (at CAC cluster) |
Compilier: GCC |
|
|
Compilier: PGI |
n/a |
Used by ChemIT since required to compile Gaussian. |
YUM |
|
(Yellow Dog) Update manager |
Driver: CUDA |
Scheraga |
|
Cluster software