...
ChemIT primarily responsible for installation and and configuration configuration of these software applications.
- Researches, who know the associated science, must confirm software is properly installed and configured using known-good sample test-run files.
- This software is often stored in a software directory managed exclusively by ChemIT. For example, for Hoffmann's cluster, it's /software.
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 Compiler: Intel | Scheraga | Ananth (at CAC cluster) |
Compilier Compiler: GCC |
|
|
Compilier Compiler: PGI | n/a | Used by ChemIT since required to compile Gaussian. |
YUM |
| (Yellow Dog) Update manager |
Driver: CUDA | Scheraga |
|
Cluster software
Researchers are primarily responsible for installation and configuration of these software applications.
- This software, sometimes used by more than one member (or future member), normally should be stored in the shared software directory dedicated for this purpose. And not in individual's home directory. For example, for Hoffmann's cluster, the shared software directory is /home/hoffmann/bin.
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 |
| ||
|---|---|---|---|
Group lead for this software |
| Comments | |
|
|
|
|
|
|
|
|
|
|
|
|