Create initial NAMD/2.13 module

The binary build lives in Tools/NAMD; the source build will be
in MPI/NAMD.
This commit is contained in:
Spencer Bliven
2019-09-19 11:28:18 +02:00
parent f2204e4fc3
commit 99f2c8159e
5 changed files with 88 additions and 0 deletions

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Tools/NAMD/README.md Normal file
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NAMD
----
NAMD uses a non-commercial license. A disclaimer is printed when the module is loaded.
Installation
============
[Release Notes](https://www.ks.uiuc.edu/Research/namd/cvs/notes.html)
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-ibverbs-smp-CUDA.tar.gz`
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