[gmx-users] How many processors do I need?...

Dallas B. Warren Dallas.Warren at vcp.monash.edu.au
Wed Oct 26 03:31:23 CEST 2005


>From my experience, which doesn't include proteins but does lipids, for
a single simulation running a computer with as many CPUs on the same
mother board is the way to go.  Communication between the CPUs is fast,
so GROMACS (depending on what settings you use of course) scales very
well while staying on the same mother board.  When you start to go
between computers, it is very important what sort of connection you use
between the machines and whether you use things like cut-offs or PME

Catch ya,

Dr. Dallas Warren
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9073
When the only tool you own is a hammer, every problem begins to resemble
a nail. 

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