Install

To install GROMACS on the cluster we are going to use SPACK. With the recent releases Spack introduced binary caches, so that an installation does not need to go through the lenghtly compilation, but rather downloads the compiled binaries for the specific target.

Connect to compute node

During verification we submitted a job to reserve a compute node.

squeue

We pick one of the instances to connect to.

ssh c5n-dy-c5n18xlarge-1

Install GROMACS

Once we are loged in, we activate the AWS environment (in case it is not already activated) and install GROMACS v2020.5.

spack env activate aws
spack env list

time spack install --no-check-signature --no-checksum gromacs@2021.1