Floating Point: NAMD

Developed by the Theoretical and Computational Biophysics Group at the University of Illinois Urbana-Champaign, NAMD is a set of parallel molecular dynamics codes for extreme parallelization on thousands of cores. NAMD is also part of SPEC CPU2006 FP.

We used the "NAMD_2.10_Linux-x86_64-multicore" binary for our Xeons. We used the most popular benchmark load, apoa1 (Apolipoprotein A1). The results are expressed in simulated nanoseconds per wall-clock day.

NAMD molecular dynamics

To put this in perspective: our best Xeon performs slightly slower than the early Xeon Phi (7120 1.2 GHz: 4.4). A top NVIDIA GPU with CUDA based NAMD can score up to 20 and more. So it is clear that this kind of software will be run mostly on GPU accelerated servers and scales "embarrassingly well".

We found out that we can boost the NAMD performance of the Xeon E5 quite a bit by disabling hyperthreading in the BIOS. In this case, core for core, the Broadwell Xeon (Xeon E5-2695 v4) loses compared to the similar Xeon E5-2699v3. Our suspicion that Broadwell does not keep the clockspeeds as high as Haswell seems justified. 

HPC: Fluid Dynamics with OpenFOAM Closing Thoughts
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  • petar_b - Saturday, August 27, 2016 - link

    Thanks Phil_Oracle, Brutalizer and Anand for this discussion. I have learned a lot from reading different opinions. I am working with IBM and Oracle software products, and from my small experience, Xeons are pathetic when compared to POWER or SPARC. To do same operation at home Xeon it takes 10x more time than what it takes the corporate server to do. I have double memory than corporate server and yet no help from it.
  • someonesomewherelse - Thursday, September 1, 2016 - link

    Btw how locked down are these Xeons and their motherboards in regards to overclocking? Assuming you could provide enough power and cooling could you reach a decent overclock? Obviously nobody is going to do that for mission crittical servers/workstations, but if I had too much money could I get a quad or octa core system with as much cores possible and at least try to overclock them?

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