Available Versions of LAMMPS
Version | Module | Available on |
|---|---|---|
3Mar2020-foss-2020a-Python-3.8.2-kokkos | chem/LAMMPS/3Mar2020-foss-2020a-Python-3.8.2-kokkos | Noctua 2 |
This table is generated automatically. If you need other versions please contact pc2-support@uni-paderborn.de.
Usage Hints for LAMMPS
If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.
Noctua 2
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
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
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.