This is a simple example of using VMD and GROMACS to run an IMD simulation on Andes. Ideally, you would first obtain an interactive compute node on the GPU partition and then run ./gromacs_run.sh. However, it should still work if you land in the batch partition, just with reduced performance.
# Obtain an interactive node
salloc -N 1 -t 15 -A <project_id> -p gpu
# Once on a compute node
./gromacs_run.sh
After running the gromacs_run.sh script, eventually the simulation will wait for an IMD session to be established. The user will need to have a second terminal and
connect to the GROMACS simulation using VMD's IMD extension before the simulation will resume.
The workflow in gromacs_run.sh was adapted from http://www.mdtutorials.com/gmx/lysozyme/index.html