GROMACS v 2018.3

Overview

GROMACS 2018.3 is available with GPU support to run on the GPU-enabled
nodes only. It is built for single precision with AVX and OpenMP
support, but not MPI. For general information about using the 20xx
versions, see the documentation for version
2016.3. To enable this version, use

module add apps/gcc/gromacs/2018.3/single-cuda-avx

To use a GPU, you need to add -l nvidia_k20 to the job
arguments, so to use six cores and one GPU (potentially leaving a
GPU free) you could use a job script like

#!/bin/sh
#$ -cwd -V -pe smp.pe 6 -l nvidia_k20
export OMP_NUM_THREADS=$NSLOTS
exec gmx ...