[gmx-users] possible configuration for gromacs gpu compute node

[Harry Mark Greenblatt]

BS"D

Dear All

I was thinking of configuring some GPU compute nodes with the following:

2 x E5-2643v2 (6 cores each, 12 cores total)
2 x GTX 770.

The idea is to run two Gromacs jobs on each node, each using 6 cores and 1 GPU card.

1).  Does this sound reasonable.
2).  If so, I am not clear how to submit jobs so that if 1 job is running, the second will take the unoccupied gpu card (especially since this will be done under ROCKS and SGE; of course that question may be best addressed to the ROCKS BB).

Thanks

Harry



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Harry M. Greenblatt

Associate Staff Scientist

Dept of Structural Biology           Harry.Greenblatt at weizmann.ac.il<mailto:arry.Greenblatt at weizmann.ac.il>

Weizmann Institute of Science        Phone:  972-8-934-3625

234 Herzl St.                        Facsimile:   972-8-934-4159

Rehovot, 76100

Israel