Bellow instructions allow you to install GROMACS

Open interactive session

srun -N1 -c4 --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

In bellow commands you use GROMACS software that was prepared.

srun -N1 -c16 --mem=200GB --gres=gpu:1 --pty bash -l
mkdir ~/gromacs_tests
cd ~/gromacs_tests
curl -OL https://repository.prace-ri.eu/ueabs/GROMACS/1.2/GROMACS_TestCaseA.tar.gz
tar xzf GROMACS_TestCaseA.tar.gz

source ~/_soft/gromacs2021.3/bin/GMXRC.bash
~/_soft/gromacs/gromacs-2026.1/build/bin/gmx mdrun -nt 16 -ntmpi 2 -s ion_channel.tpr -maxh 0.50 -resethway -noconfout -nsteps 10000 -g logile

results (CPU only)

                 Core t (s)   Wall t (s)        (%)
       Time:      443.170       27.710     1599.3
                 (ns/day)    (hour/ns)    (ms/step)  (Matom*steps/s) 
Performance:       38.983        0.616        5.541           25.569

results (CPU+1xGPU)

                 Core t (s)   Wall t (s)        (%)
         Time:      153.298        9.596     1597.5
                   (ns/day)    (hour/ns)    (ms/step)  (Matom*steps/s) 
  Performance:      112.571        0.213        1.919           73.837

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