Description
Nanoscale Molecular Dynamics (NAMD, formerly Not Another Molecular Dynamics Program) is computer software for molecular dynamics simulation.
More information
- Homepage: http://www.ks.uiuc.edu/Research/namd
Available Versions of NAMD
Version | Module | Available on |
|---|---|---|
3.0alpha13-multicore-CUDA-SingleNode | chem/NAMD/3.0alpha13-multicore-CUDA-SingleNode | Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
Usage Hints for NAMD
If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.
Usage on Noctua 2
| Code Block |
|---|
#!/bin/bash #SBATCH -N 1 #SBATCH --ntasks-per-node=1 #SBATCH --cpus-per-task=32 #SBATCH --partition=gpu #SBTACH --gpus-per-task=1 #SBATCH --gres=gpu:a100:1 #SBATCH -t 2:00:00 export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK module reset module load chem/NAMD/3.0alpha13-multicore-CUDA-SingleNode srun namd3 +p1 +setcpuaffinity --CUDASOAintegrate on +devices 0 input.namd |