...
Version | Module | Available on |
|---|---|---|
29Sep2021-foss-2021a-kokkos | chem/LAMMPS/29Sep2021-foss-2021a-kokkos | Noctua 2 |
29Aug2024-foss-2023b-mbx-kokkos | chem/LAMMPS/29Aug2024-foss-2023b-mbx-kokkos | Noctua 2 |
29Aug2024-foss-2023b-kokkos | chem/LAMMPS/29Aug2024-foss-2023b-kokkos | Noctua 2 |
23Jun2022-foss-2022a-kokkos-CUDA-11.7.0 | chem/LAMMPS/23Jun2022-foss-2022a-kokkos-CUDA-11.7.0 | Noctua 1, Noctua 2 |
23Jun2022-foss-2022a-kokkos | chem/LAMMPS/23Jun2022-foss-2022a-kokkos | Noctua 1, Noctua 2 |
23Jun2022-foss-2022a-gpu-CUDA-11.7.0 | chem/LAMMPS/23Jun2022-foss-2022a-gpu-CUDA-11.7.0 | Noctua 1, Noctua 2 |
23Jun2022-foss-2021b-kokkos-CUDA-11.4.1 | chem/LAMMPS/23Jun2022-foss-2021b-kokkos-CUDA-11.4.1 | Noctua 1, Noctua 2 |
23Jun2022-foss-2021b-kokkos | chem/LAMMPS/23Jun2022-foss-2021b-kokkos | Noctua 1, Noctua 2 |
23Jun2022-foss-2021a-kokkos | chem/LAMMPS/23Jun2022-foss-2021a-kokkos | Noctua 2 |
7Aug2019-foss-2022a-openmp | chem/LAMMPS/7Aug2019-foss-2022a-openmp | Noctua 2 |
7Aug2019-foss-2022a-kokkos | chem/LAMMPS/7Aug2019-foss-2022a-kokkos | Noctua 2 |
7Aug2019-foss-2019b-Python-3.7.4-kokkos | chem/LAMMPS/7Aug2019-foss-2019b-Python-3.7.4-kokkos | Noctua 2 |
3Mar2020-foss-2020a-Python-3.8.2-kokkos | chem/LAMMPS/3Mar2020-foss-2020a-Python-3.8.2-kokkos | Noctua 2 |
2Aug2023_update3-foss-2023b-ml_hdnnp-kokkos | chem/LAMMPS/2Aug2023_update3-foss-2023b-ml_hdnnp-kokkos | Noctua 2 |
2Aug2023_update3-foss-2023b-kokkos | chem/LAMMPS/2Aug2023_update3-foss-2023b-kokkos | Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
...
If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.
Noctua 2
General Usage
For using LAMMPS on Noctua 2 you can use the following input file as a template. It performs at 1,074 ns/day for 2000 steps of the Rhodopsion benchmark with 2.048.000 atoms. It is slightly faster than other published results with 64-core AMD Milan CPUs (see https://dl.acm.org/doi/pdf/10.1145/3437359.3465596).
#!/bin/bash
#SBATCH -N 1
#SBATCH --exclusive
#SBATCH --ntasks-per-node=128
#SBATCH -t 30:00
module reset
# Note: please select one of the installed LAMMPS modules that is suitable for your simulation.
module load chem/LAMMPS/3Mar2020-foss-2020a-Python-3.8.2-kokkos
export OMP_NUM_THREADS=1
export OPENBLAS_NUM_THREADS=1
srun lmp -in rhodo.inp
Use Special Packages in LAMMPS
ML-HDNNP Package
The high-dimensional neural network potential (HDNNP) method (Behler and Parrinello 2007) can provide machine learning potentials for MD simulations. If your calculation uses HDNNP in LAMMPS, please load the module chem/LAMMPS/2Aug2023_update3-foss-2023b-ml_hdnnp-kokkos in your Slurm jobscript.
If you experience problems, need support for other versions or performance tuning to a certain case, please let us know at pc2-support@uni-paderborn.de.