How To Install gromacs-opencl on Rocky Linux 8
Introduction
In this tutorial we learn how to install gromacs-opencl on Rocky Linux 8.
What is gromacs-opencl
GROMACS is a versatile and extremely well optimized package to perform molecular dynamics computer simulations and subsequent trajectory analysis. It is developed for bio-molecules like proteins, but the extremely high performance means it is used also in several other field like polymer chemistry and solid state physics. This package includes the OpenCL kernels.
We can use yum or dnf to install gromacs-opencl on Rocky Linux 8. In this tutorial we discuss both methods but you only need to choose one of method to install gromacs-opencl.
Install gromacs-opencl on Rocky Linux 8 Using dnf
Update yum database with dnf using the following command.
sudo dnf makecache --refresh
After updating yum database, We can install gromacs-opencl using dnf by running the following command:
sudo dnf -y install gromacs-opencl
Install gromacs-opencl on Rocky Linux 8 Using yum
Update yum database with yum using the following command.
sudo yum makecache --refresh
After updating yum database, We can install gromacs-opencl using yum by running the following command:
sudo yum -y install gromacs-opencl
How To Uninstall gromacs-opencl on Rocky Linux 8
To uninstall only the gromacs-opencl package we can use the following command:
sudo dnf remove gromacs-opencl
gromacs-opencl Package Contents on Rocky Linux 8
/usr/share/doc/gromacs-opencl
/usr/share/doc/gromacs-opencl/OpenCLTODOList.txt
/usr/share/gromacs/opencl
/usr/share/gromacs/opencl/gromacs
/usr/share/gromacs/opencl/gromacs/ewald
/usr/share/gromacs/opencl/gromacs/ewald/pme-gather.clh
/usr/share/gromacs/opencl/gromacs/ewald/pme-gpu-types.h
/usr/share/gromacs/opencl/gromacs/ewald/pme-gpu-utils.clh
/usr/share/gromacs/opencl/gromacs/ewald/pme-program.cl
/usr/share/gromacs/opencl/gromacs/ewald/pme-solve.clh
/usr/share/gromacs/opencl/gromacs/ewald/pme-spread.clh
/usr/share/gromacs/opencl/gromacs/gpu_utils
/usr/share/gromacs/opencl/gromacs/gpu_utils/device_utils.clh
/usr/share/gromacs/opencl/gromacs/gpu_utils/vectype_ops.clh
/usr/share/gromacs/opencl/gromacs/mdlib
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_consts.h
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_ocl
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_consts.h
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel.clh
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_pruneonly.clh
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_utils.clh
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernels.cl
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernels.clh
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernels_fastgen.clh
/usr/share/gromacs/opencl/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernels_fastgen_add_twincut.clh
/usr/share/gromacs/opencl/gromacs/pbcutil
/usr/share/gromacs/opencl/gromacs/pbcutil/ishift.h
References
Summary
In this tutorial we learn how to install gromacs-opencl on Rocky Linux 8 using yum and dnf.