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.
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