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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  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

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

 


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