How To Install gromacs-opencl on Rocky Linux 8

In this tutorial we learn how to install gromacs-opencl on Rocky Linux 8. gromacs-opencl is GROMACS OpenCL kernels

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.