MX_Pmodule/Tools/NAMD

NAMD

NAMD uses a non-commercial license. A disclaimer is printed when the module is loaded.

Installation

Release Notes

1. A NAMD account is needed to download binaries

2. Create new directory /opt/psi/MPI/NAMD/$VERSION

3. Download the latest binary.

   • Use NAMD_$VERSION_Linux-x86_64-verbs-smp-CUDA.tar.gz for _gpu
   • Use NAMD_$VERSION_Linux-x86_64-verbs-smp.tar.gz for non-gpu

4. Unpack to the new directory with tar -xzvf NAMD*.tar.gz --strip-components=1 -C /opt/psi/MPI/NAMD/$VERSION

5. Clean up:

   mkdir bin find . -maxdepth 1 -executable -type f -exec mv '{}' bin ';'

6. Add new variant to files/variants

7. Run the build-script to install the modulefile and to set the release