Licensing and access
NAMD is licensed software that is free for non-commercial use. You can read the licence. All ARCHER users have access to the NAMD binaries.
Running on ARCHER
To run NAMD you need to add the correct module to your environment:
module add namd
Will give you access to the NAMD executable, called namd2.
Example job submission script
#!/bin/bash --login #PBS -N namd_job # Select 128 nodes (maximum of 3072 cores) #PBS -l select=128 #PBS -l walltime=0:20:0 # Change this to your own budget code #PBS -A budget # Move to directory that script was submitted from export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR) cd $PBS_O_WORKDIR module add namd # you should replace "input.namd" in the line below with your input filename aprun -n 3072 namd2 input.namd
Running on ARCHER KNL
Instructions for running NAMD on the ARCHER KNL system can be found on GitHub at: