GROningen MAchine for Chemical Simulations (GROMACS) is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. Software page : http://www.gromacs.org/ .

GROMACS 2020.1, http://ftp.gromacs.org/pub/gromacs/gromacs-2020.1.tar.gz .

To prepare GROMACS (ver. 2020.1) software login to tcr.cent.uw.edu.pl.

Then open interactive session on any computing node with :

srun -n16 -N1 --pty bash -l

When interactive session is started go through GROMACS installation process described with bellow commands. It will take about 30 minutes.

module load compilers/gcc-5.5.0
module load mpi/openmpi-x86_64

#folder for source files
mkdir -p ~/downloads/gromacs2020.1
#folder for compiled binares
mkdir -p ~/soft/gromacs2020.1

cd ~/downloads/gromacs2020.1
wget http://ftp.gromacs.org/pub/gromacs/gromacs-2020.1.tar.gz
tar xzf gromacs-2020.1.tar.gz
cd gromacs-2020.1
mkdir build
cd build

cmake3 .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=ON -DGMX_USE_RDTSCP=ON -DCMAKE_INSTALL_PREFIX=/home/users/${USER}/soft/gromacs2020.1

time make -j${SLURM_NTASKS} all 
make install

remember to end interactive session with exit command.

If no errors occurred, compiled Quantum Espresso binaries are available in /home/users/${USER}/soft/gromacs2020.1/bin/ .

None. At this time.