LAMMPS-MACE 20240201-foss-2022b-CUDA-12.0.0

MACE is a machine learning software for predicting many-body atomic interactions and generating force fields. It utilizes higher order equivariant message passing for fast and accurate predictions.

Accessing LAMMPS-MACE 20240201-foss-2022b-CUDA-12.0.0

To load the module for LAMMPS-MACE 20240201-foss-2022b-CUDA-12.0.0 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load LAMMPS-MACE/20240201-foss-2022b-CUDA-12.0.0

BEAR Apps Version

2022b

Architectures

EL8-icelake (GPUs: NVIDIA A100, NVIDIA A30) — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the LAMMPS-MACE website.

Dependencies

This version of LAMMPS-MACE has a direct dependency on: CUDA/12.0.0 cuDNN/8.8.0.121-CUDA-12.0.0 FFmpeg/5.1.2-GCCcore-12.2.0 foss/2022b git/2.38.1-GCCcore-12.2.0-nodocs gzip/1.12-GCCcore-12.2.0 Python/3.10.8-GCCcore-12.2.0 PyTorch/2.1.2-foss-2022b-CUDA-12.0.0

Last modified on 12th July 2024