benchmarks/c2db/README.md

Dynamical stability of 2D materials (A.10.2)

Run

This benchmark requires parellel orchestration using Prefect utility. To run the benchmark, please modify the SLURM cluster setting (or change to desired job queing systems following dask-jobqueuue documentation) in run.py.

    nodes_per_alloc = 1
    gpus_per_alloc = 1
    ntasks = 1

    cluster_kwargs = dict(
        cores=1,
        memory="64 GB",
        shebang="#!/bin/bash",
        account="matgen",
        walltime="00:30:00",
        job_mem="0",
        job_script_prologue=[
            "source ~/.bashrc",
            "module load python",
            "module load cudatoolkit/12.4",
            "source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena",
        ],
        job_directives_skip=["-n", "--cpus-per-task", "-J"],
        job_extra_directives=[
            "-J eos_bulk",
            "-q regular",
            f"-N {nodes_per_alloc}",
            "-C gpu",
            f"-G {gpus_per_alloc}",
            # "--exclusive",
        ],
    )

Analysis

The example analysis code is provided in analysis.ipynb