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.

This page refers only to Applications, in the "stack" of all software needed to run a cluster. See relevant "Roles and responsibilities" page for stack and all the other software ChemIT is responsible for installing, configuring, debugging, and otherwise maintaining.

Cluster software supported by ChemIT

ChemIT primarily responsible for installation and 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). (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.	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

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