HPC Posts

NAMD Custom Build for Better Performance on your Modern GPU Accelerated Workstation — Ubuntu 16.04, 18.04, CentOS 7

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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.

PCIe X16 vs X8 with 4 x Titan V GPUs for Machine Learning

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One of the questions I get asked frequently is “how much difference does PCIe X16 vs PCIe X8 really make?” Well, I got some testing done using 4 Titan V GPU’s in a machine that will do 4 X16 cards. I ran several jobs with TensorFlow with the GPU’s at both X16 and X8. Read on to see how it went.

Microsoft Build 2018 — impressions

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I attended the Microsoft Build 2018 developers conference this week and really enjoyed it. I wanted to share my “big picture” feelings about it and some of the things that stood out to me. I’m not going to give you a “reporters” view or repeat press-release items. This is just my personal impression of the conference.

GPU Memory Size and Deep Learning Performance (batch size) 12GB vs 32GB — 1080Ti vs Titan V vs GV100

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Batch size is an important hyper-parameter for Deep Learning model training. When using GPU accelerated frameworks for your models the amount of memory available on the GPU is a limiting factor. In this post I look at the effect of setting the batch size for a few CNN’s running with TensorFlow on 1080Ti and Titan V with 12GB memory, and GV100 with 32GB memory.

GTC 2018 Impressions

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NVIDIA’s Graphics Technology Conference (GTC) is probably my all-time favorite conference. It’s an interesting blend of “Scientific Research meeting” and Trade-Show. It’s put on by a hardware vendor but still feels like a scientific meeting. It’s not just a “Kool-Aid” fest! In this post I go present some of my thoughts about this years conference.

TensorFlow Installation CPU version

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TensorFlow is a very powerful numerical computing framework. However, like any large research level program it can be challenging to install and configure. In this post I’ll try to give some guidance on relatively easy ways to get started with TensorFlow. I’ll only look at relatively simple “CPU only” Installs with “standard” Python and Anaconda Python in this post. (I also have a quick test with Intel Python.)

TensorFlow Introduction What is TensorFlow

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TensorFlow is on it’s way to becoming the “standard” framework for machine learning. There are many reasons for that, and, it is not just for machine learning! In this post I’ll give a descriptive introduction to TensorFlow. This is the first post in a series on how to work with TensorFlow. Hopefully after reading thsi you will have a better understanding of the What? and Why? of TensorFlow.

NAMD Performance on Xeon-Scalable 8180 and 8 GTX 1080Ti GPUs

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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.