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

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

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.

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

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.

NVIDIA Titan V vs Titan Xp Preliminary Machine Learning and Simulation Tests

NIVIDA announced availability of the the Titan V card Friday December 8th. We had a couple in hand for testing on Monday December 11th, nice! I ran through many of the machine learning and simulation testing problems that I have done on Titan cards in the past. Results are not the near doubling in performance of past generations… but read on.