NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, NAMD scales to hundreds of cores for typical simulations and beyond 500,000 cores for the largest simulations.
Usage
Version | module name |
---|---|
2.14 | namd/2.14 |
Required modules
- CPU version
- intel/20.0.3
- mvapich2/2.3.4 OR mpich/3.3.2
- GPU version
- intel/19.0.3
- cuda/10.2.89
- mvapich2/2.3.4 OR mpich/3.3.2
Usage: srun $(which namd2) <input file> > <output file> Alternate Usage: $(which charmrun) +p$SLURM_NTASKS $(which namd2) <input file> > <output file>
Links
For more information visit https://www.ks.uiuc.edu/Research/namd/