Doing Quantum Mechanics with a Machine Learning Framework: PyTorch and Correlated Gaussian Wavefunctions: Part 1) Introduction

A Quantum Mechanics problem coded up in PyTorch?! Sure! Why not? I’ll explain just enough of the Quantum Mechanics and Mathematics to make the problem and solution (kind of) understandable. The focus is on how easy it is to implement in PyTorch. This first post will give some explanation of the problem and do some testing of a couple of the formulas that will need to be coded up.

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.

Why You Should Consider PyTorch (includes Install and a few examples)

PyTorch is a relatively new ML/AI framework. It combines some great features of other packages and has a very “Pythonic” feel. It has excellent and easy to use CUDA GPU acceleration. It is fun to use and easy to learn. read on for some reasons you might want to consider trying it. I’ve got some unique example code you might find interesting too.