jingsk

Mace installation on ANL's Swing as of 1/30/24

Check resources available on Swing: NVIDIA A100 GPUs (8 GPUs per node) - 1/8 node allocated when requesting 1 gpu

MACE requires Pytorch2, which needs CUDA 11.8 or 11.7. Check required CUDA versions here

Install Torch and Cuda

Create a Conda environment with Python 3.10

conda create -n "CUDA-torch-base" python=3.10.0