------ Forwarded Message From: Benoit Roux <[email protected]> Date: Wed, 20 Jul 2011 13:58:06 -0500 To: Raymond Bair <[email protected]> Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request Sorry, I put 1,000,000 because I did not know how long is the period to cover. For the NachBAC sodium-selective channel computations, here is what we absolute need starting right now: Equilibration of the initial system NAMD benchmark: 5.2 hour/ns with 16 nodes (128 cores) TOTAL NEEDED: (128 cores) * (5.2 hours/ns) * (50 ns) = 33,280 SUs Umbrella sampling hamiltonian replica-exchange molecular dynamics (US/H-REMD) CHARMM/REPDSTR benchmark: 50 hours/ns with 1 node (8 cores) per replica TOTAL NEEDED: (60 replica) * (8 cores) * (50 hours/ns) * (10 ns) = 240,000 SUs Grand Total needed: 280,000 SUs On Jul 19, 2011, at 5:52 PM, Bair, Raymond A. wrote:

Hi Benoit,

How many hours does this project need between now and Sept. 30, 2011? 1,000,000?

Ray

------ End of Forwarded Message