Files

Spencer Bliven 6f9adf7fb3 Add NAMD/2.13_gpu variant

Switched the non-gpu variant to the non-cuda version

2019-09-19 15:30:57 +02:00

NAMD

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

Installation

A NAMD account is needed to download binaries
Create new directory /opt/psi/MPI/NAMD/$VERSION
Download the latest binary.
- Use NAMD_$VERSION_Linux-x86_64-verbs-smp-CUDA.tar.gz for _gpu
- Use NAMD_$VERSION_Linux-x86_64-verbs-smp.tar.gz for non-gpu
Unpack to the new directory with tar -xzvf NAMD*.tar.gz --strip-components=1 -C /opt/psi/MPI/NAMD/$VERSION
Clean up:

mkdir bin find . -maxdepth 1 -executable -type f -exec mv '{}' bin ';'
Add new variant to files/variants
Run the build-script to install the modulefile and to set the release