HPC: 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. In contrast with previous FP benchmarks, the NAMD binary is compiled with Intel ICC and optimized for AVX and AVX-512.

The NAMD binary is compiled with Intel ICC, optimized for AVX and mostly single preciscion floating point (fp32).  For our testing, we used the "NAMD_2.13_Linux-x86_64-multicore" binary.  At some point we want to use this test with AOCC or similar AMD optimized binary, but were unable to do so for this review.

We used the most popular benchmark load, apoa1 (Apolipoprotein A1). The results are expressed in simulated nanoseconds per wall-clock day. We measure at 500 steps.

NAMD Molecular Dynamics 2.13

Even without AVX-512 and optimal AVX optimization, the 7742 is already offering the same kind of performance as an ultra optimized Intel binary on top of the top of the line Xeon 8280. When do an apples-to-apples comparison, the EPYC 7742 is no less than 43% faster. 

AMD claims a 35% advantage (3.8 ns/days vs 2.8 ns/days) and that seems to confirm our own preliminary benchmarking. 

Java Performance: Critical-jOPS First Impressions of 2x 64-Cores
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  • krumme - Thursday, August 8, 2019 - link

    Because he is feeded by another hand.
    Enjoy the objectivity by Johan as its is very rare these days. It's not easy for AT to post this stuff. So kudos to them.
  • hoohoo - Thursday, August 8, 2019 - link

    Nice review, but tbh I think you should run the AMD system as such, not limit it's RAM to what the Intel system maxes out at. I would not buy a system and configure it to limits of the competition: I would configure it to it's actual linits.
  • yankeeDDL - Thursday, August 8, 2019 - link

    Wow. "Blasted" is the only word that comes to mind. Good job AMD.
  • eastcoast_pete - Thursday, August 8, 2019 - link

    Thanks Johan and Ian! Impressive results, glad to see that AMD is once again making Intel sweat, all of which can only be good for us.
    Question: A bit out of left field, but why does AMD put the 7 nm dies in these close pairs, as opposed to leaving a little more space between them? Wouldn't thermals be better if each chip gets a little more "reserved" lid space? Just curious. Thanks!
  • sharath.naik - Thursday, August 8, 2019 - link

    Now since we finally are entering the era where a single server(Yes backup is addition) is enough for most of smaller organizations. There is one thing that is needed, OS limits/zones which can limit the cpus and memory built in, instead of using VMs. This will save a lot on resources wasted on booting up an entire OS for individual applications. Linux has the ability for targeting specific cpus but not sure windows has it. But there is a need for standardized way to limit resources by process and by user.
  • mdriftmeyer - Thursday, August 8, 2019 - link

    Agreed.
  • quorm - Thursday, August 8, 2019 - link

    Is it possible you haven't heard of docker?
  • abufrejoval - Sunday, August 11, 2019 - link

    or OpenVZ/Virtuozzo or quite simply cgroups. Can even nest them, including with VMs.
  • DillholeMcRib - Thursday, August 8, 2019 - link

    destruction … Intel sat on their proverbial hands too long. It's over.
  • crotach - Friday, August 9, 2019 - link

    Bye Intel!!

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