Increase computational capacity for Crane's group.
Brian Crane

Karen

Lulu

Options

Current activity

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

• Brian Crane agreed to wait for us to start and focus on Hoffmann's new cluster.
• Crane will email Kyle Lancaster with an update. Plan is to move forward with retrofit of Lancaster's cluster, pending Kyle's approval.
• Oliver to meet with Kyle to review steps and timing in more detail.
• Having come close to completing Collum's cluster retro-fit, Oliver estimates Lulu being able to start in ~8 weeks. BUT, we can and should start work with Brian and designates much earlier (4 weeks earlier!) to spec and order hardware so it can be be ready for Lulu to work with in ~8 weeks.
• Oliver to provide Crane a status report every 2-3 weeks, until we start

Previously shared activity and ideas

From ~3/13:

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

8/27/13Tue: Oliver met with Brian Crane (notes, above).

End of July 2013: Oliver met with Crane, reviewing likely options and time. Agreed on next check-in in ~ 1 month.

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