How To Install dl_poly-openmpi3 on CentOS 7
Introduction
In this tutorial we learn how to install dl_poly-openmpi3 on CentOS 7.
What is dl_poly-openmpi3
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 can be executed as a serial or a parallel application. The code 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 openmpi3.
We can use yum or dnf to install dl_poly-openmpi3 on CentOS 7. In this tutorial we discuss both methods but you only need to choose one of method to install dl_poly-openmpi3.
Install dl_poly-openmpi3 on CentOS 7 Using yum
Update yum database with yum using the following command.
sudo yum makecache
After updating yum database, We can install dl_poly-openmpi3 using yum by running the following command:
sudo yum -y install dl_poly-openmpi3
Install dl_poly-openmpi3 on CentOS 7 Using dnf
If you don’t have dnf installed you can install DNF on CentOS 7 first.
Update yum database with dnf using the following command.
sudo dnf makecache
After updating yum database, We can install dl_poly-openmpi3 using dnf by running the following command:
sudo dnf -y install dl_poly-openmpi3
How To Uninstall dl_poly-openmpi3 on CentOS 7
To uninstall only the dl_poly-openmpi3 package we can use the following command:
sudo dnf remove dl_poly-openmpi3
References
Summary
In this tutorial we learn how to install dl_poly-openmpi3 on CentOS 7 using yum and dnf.