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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

Versionmodule name
2.14namd/2.14

Required modules

  1. CPU version
    1. intel/20.0.3
    2. mvapich2/2.3.4 OR mpich/3.3.2
  2. GPU version
    1. intel/19.0.3
    2. cuda/10.2.89
    3. mvapich2/2.3.4 OR mpich/3.3.2


Code Block
languagebash
Usage: srun $(which namd2) <input file> > <output file>
Alternate Usage: $(which charmrun) +p$SLURM_NTASKS $(which namd2) <input file> > <output file>

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