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Increase computational capacity for Crane's group. |
Brian Crane
Karen
Lulu
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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. ~$5K.
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- 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)
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NAMD - MD Free
QSIH
TINKER
MOLCAS
GRUMACS
Notes
3/4/13 First meeting. Characterize needs, explore some alternatives, and define next steps.