agoetz/mbpol_cuda_devel

MBPol CUDA development repository

This repository contains a standalone code to evaluate two body interactions on CUDA.

It can be customized through CMakeLists.txt to either use the CUDA kernel twobodyForceNN.cu which for now is just empty or use twobodyForce.cu that contains the MBPol implementation of the polynomials.

This works as a starting point for working on the Neural Nets implementation following the Python version available on Github at https://github.com/paesanilab/NeuralNets/tree/master/testcase_forCUDA.

We will need to create the Neural Net architecture with CuDNN, load the weights already trained in Python and then evaluate the network to compute the Energy of the two body interaction.

This wrapper already defines the positions of the atoms of 2 water molecules and copies them to the device. Check twobodyForce.cu for an example of how the data can be used from CUDA.

Requirements

(already installed on daisy)

• CUDA >= 7
• Boost
• CMake

Compilation

• Checkout this repository

• (optional) edit CMakeLists.txt to choose if you want to build Polynomials or Neural Nets (empty for now)

• create a folder named build/ inside the repository folder

• enter the build/ folder

• run CMake with:

    cmake ..
  

• run make

• execute the code with ./run_test