Increase computational capacity for Crane's group.
Brian Crane

Karen

Lulu

Current activity

1) CRCF to advise on what system would work. Do within 2 weeks of 3/4/13. RedBarn and Dell. Informed by applications used. ~$5.

2) CRCF to explore possible opportunities for mutual benefit, including:

• CRCF provision a shared head node so researchers only need to invest in compute nodes.
• Discuss with existing cluster owners if they'd prefer we "add" to theirs and share, rather than remain stand-alone. Example is Kyle's cluster.

Applications and other software required

Rosetta (Compiler: gcc, g++, Scons)

Gaussian

ORCA - DFT Free

Sbgrid

Charm-based s/w

FireFly - QM/MM Free

ADF

NAMD - MD Free

QSIH

TINKER

MOLCAS

GRUMACS

Notes

3/4/13 First meeting. Characterize needs, explore some alternatives, and define next steps.