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Running NAMD

A base install of NAMD has been installed from the prebuilt binaries configured for multicore (i.e. single node) use. The following is an example job script for running NAMD on the general all.q:

 

For those who wish to use the multicore-CUDA version, here is an example job script:

 

For those who wish to use the Infiniband-SMP version, here is an example job script (note that it uses a different queue and parallel environment):