Increase computational capacity for Crane's group.
Brian Crane

Karen

Lulu

Options

Current activity

8/27/13Tue: Oliver met with Brian Crane

• Crane agreed to wait for us to start and focus on Hoffmann's new cluster.
• Having come close to completing Collum's cluster retro-fit, Oliver estimates 8 weeks. BUT, must start earlier (4 weeks!) to spec and order hardware to be ready to start in 8 weeks.
• Oliver to provide Crane a status report every 2-3 weeks.

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

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.