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install GROMACS

Bellow instructions allow you to install GROMACS

Open interactive session

srun -N1 -c1 --mem=200GB --gres=gpu:1 --pty bash -l

Create new folder for gromacs softare and download source

mkdir -p ~/soft_gromacs
cd ~/soft_gromacs
wget https://ftp.gromacs.org/gromacs/gromacs-2026.1.tar.gz
tar xzf gromacs-2026.1.tar.gz

Compile software

mkdir build
cd build
cmake .. -DGMX_GPU=CUDA -DCUDAToolkit_ROOT=/usr/local/cuda -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make

test GROMACS

In bellow commands you use GROMACS software that was prepared.

mkdir ~/gromacs_tests
cd ~/gromacs_tests
curl -OL https://repository.prace-ri.eu/ueabs/GROMACS/1.2/GROMACS_TestCaseA.taz