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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 … Continue reading →

Contents Installation steps Execution Known error and solutions References Installation steps Download the tar from the following link Link : http://sourceforge.net/projects/elk/?source=typ_redirect Untar the downloaded file tar -xzvf elk-3.1.12.tgz cd elk-3.1.12 ./setup (choose the option Intel Fortran (ifort) with OpenMP) Download the libxc … Continue reading →

Contents Installation steps  Quantum Espresso 5.0.2 GPU 14.03.0 Execution Known error and solutions References Installation steps 1.1 Download the followings – espresso-5.0.2 and respective modules from below url http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18 – Download espresso GPU patch file , we used QE-GPU v14.03.0 … Continue reading →