GROMACS Installation with CUDA

Benchmarking – GROMACS

How to install

wget https://ftp.gromacs.org/gromacs/gromacs-2021.2.tar.gz

tar -xvf gromacs-2021.2.tar.gz

source /data/setenv

---

wget https://github.com/Kitware/CMake/releases/download/v3.20.3/cmake-3.20.3.tar.gz

tar -xvf cmake-3.20.3.tar.gz

cd cmake-3.20.3

./configure –prefix=pwd

make -j 8

make install

export PATH=<path-to-cmake>/bin:$PATH

cd gromacs-2021.2

mkdir build

cd build

cmake ../ -DGMX_OPENMP=ON -DGMX_MPI=ON -DCMAKE_BUILD_TYPE=Release -DGMX_GPU=CUDA -DGMX_USE_NVML=ON -DGMX_CUDA_TARGET_SM=80 -DGMX_CUDA_TARGET_COMPUTE=80 -DGMX_DOUBLE=off -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_INSTALL_PREFIX=/home/anisha/GROMACS/GROMACS_CUDA_AWARE_MPI

make -j 8