In my recent testing with the AMD Threadripper 2990WX is was impressed by the CPU based performance with the molecular dynamics program NAMD. NAMD makes a good benchmark for looking at CPU/GPU performance since it requires a balance and is usually limited by CPU. After some discussions I decided it would be good to look at multi-GPU performance with NAMD on Threadripper.
I recently wrote a post about building and running AMD Threadripper 2990WX with HPL Linpack – a “How-To”. Most of the time I had with the processor went into getting that to work. However, I did run a few other test jobs that I thought the 2990WX would do well with. I compared that against my personal workstation with a Xeon-W 2175. In this post I share those test runs with you. It’s not thorough testing by any means but it was interesting and I was surprised a couple of times with the results.
In this post I will be compiling NAMD from source for good performance on modern GPU accelerated Workstation hardware. Doing a custom NAMD build from source code gives a moderate but significant boost in performance. This can be important considering that large simulations over many time-steps can run for days or weeks. I wanted to do some custom NAMD builds to ensure that that modern Workstation hardware was being well utilized. I include some results for the STMV benchmark showing the custom build performance boost. I’ve included some results using NVIDIA 1080Ti and Titan V GPU’s as well as an “experimental” build using an Ubuntu 18.04 base.
This post will look at the molecular dynamics program, NAMD. NAMD has good GPU acceleration but is heavily dependent on CPU performance as well. It achieves best performance when there is a proper balance between CPU and GPU. The system under test has 2 Xeon 8180 28-core CPU’s. That’s the current top of the line Intel processor. We’ll see how many GPU’s we can add to those Xeon 8180 CPU’s to get optimal CPU/GPU compute balance with NAMD.
The new NVIDIA GeForce GTX 1080 and GTX 1070 GPU’s are out and I’ve received a lot of questions about NAMD performance. The short answer is — performance is great! I’ve got some numbers to back that up below. We’ve got new Broadwell Xeon and Core-i7 CPU’s thrown into the mix too. The new hardware refresh gives a nice step up in performance.
Molecular Dynamics programs can achieve very good performance on modern GPU accelerated workstations giving job performance that was only achievable using CPU compute clusters only a few years ago. The group at UIUC working on NAMD were early pioneers of using GPU’s for compute acceleration and NAMD has very good performance acceleration using NVIDIA CUDA. We show you how good that performance is on modern Nvidia GPU’s
I have done a little informal testing with the new i7 and i5 processor running the Linpack benchmark and a NAMD MD simulation. Mixed results!
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