MKL module not found while trying to run Atomate2 lithium insertion workflow on VASP
Summary The issue reported—a “module not found” error for MKL despite the module being loaded—when running an Atomate2 workflow on an HPC cluster is a classic Environment and Dependency Misconfiguration. The failure occurs not because the code is wrong, but because the runtime environment (Python, libraries, and system environment variables) is not correctly bridging the … Read more