computing performance of vasp on modern high end systems
Posted: Sat Oct 08, 2011 12:05 am
I'm looking to purchase a high performance server, starting with 1 box and expanding later depending on performance and funds.
From what I can tell, the current high performance server market has come down to 2 choices.
-More cores (8-12) and low clock speed (~2.5GHz)
-Fewer cores (4-6) and high clock speed (~3.5GHz).
Can I expect VASP to perform better in either of these configurations?
Also, I've read in a few locations that for some reason VASP performs better when the number of threads run is a multiple of 3 (please correct me if this is wrong, it seems like voodoo magic to me). So this would seem to limit the choices to the Intel Xeon X5600 series (6 cores) and the AMD 12 Core Opterons. I haven't found any solid benchmarks comparing these when running something like scaLAPACK. Any info or links to relevant information would be greatly appreciated!
From what I can tell, the current high performance server market has come down to 2 choices.
-More cores (8-12) and low clock speed (~2.5GHz)
-Fewer cores (4-6) and high clock speed (~3.5GHz).
Can I expect VASP to perform better in either of these configurations?
Also, I've read in a few locations that for some reason VASP performs better when the number of threads run is a multiple of 3 (please correct me if this is wrong, it seems like voodoo magic to me). So this would seem to limit the choices to the Intel Xeon X5600 series (6 cores) and the AMD 12 Core Opterons. I haven't found any solid benchmarks comparing these when running something like scaLAPACK. Any info or links to relevant information would be greatly appreciated!