How To Install dl_poly-openmpi on Fedora 36

In this tutorial we learn how to install dl_poly-openmpi in Fedora 36. dl_poly-openmpi is General purpose classical molecular dynamics (MD) simulation - openmpi version

Introduction

In this tutorial we learn how to install dl_poly-openmpi on Fedora 36.

What is `dl_poly-openmpi`

DL_POLY Classic is a general purpose molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov. It is based on the package DL_POLY_2, which was originally developed by the Computational Chemistry Group, (CCG) at Daresbury Laboratory under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for (CCP5), the EPSRC’s Collaborative Computational Project for the Computer Simulation of Condensed Phases. DL_POLY Classic achieves parallelisation using the Replicated Data strategy which is suitable for homogeneous, distributed-memory, parallel computers. The code is useful for simulations of up to 30,000 atoms with good parallel performance on up to 100 processors, though in some circumstances it can exceed or fail to reach these limits. Reference Journal of Materials Chemistry, (2006) 16, 1911-1918 This is a parallel version using openmpi.

We can use yum or dnf to install dl_poly-openmpi on Fedora 36. In this tutorial we discuss both methods but you only need to choose one of method to install dl_poly-openmpi.

Install dl_poly-openmpi on Fedora 36 Using dnf

Update yum database with dnf using the following command.

sudo dnf makecache --refresh

After updating yum database, We can install dl_poly-openmpi using dnf by running the following command:

sudo dnf -y install dl_poly-openmpi

Install dl_poly-openmpi on Fedora 36 Using yum

Update yum database with yum using the following command.

sudo yum makecache --refresh

After updating yum database, We can install dl_poly-openmpi using yum by running the following command:

sudo yum -y install dl_poly-openmpi

How To Uninstall dl_poly-openmpi on Fedora 36

To uninstall only the dl_poly-openmpi package we can use the following command:

sudo dnf remove dl_poly-openmpi

dl_poly-openmpi Package Contents on Fedora 36

/usr/lib/.build-id
/usr/lib/.build-id/27
/usr/lib/.build-id/27/5dabd778294e2bfb2de64b3165a5798cfb78af
/usr/lib64/openmpi/bin/dl_poly_openmpi

References

dl_poly-openmpi website

Summary

In this tutorial we learn how to install dl_poly-openmpi on Fedora 36 using yum and [dnf]((/fedora/36/dnf/).