How To Install nwchem-openmpi on Rocky Linux 8
Introduction
In this tutorial we learn how to install nwchem-openmpi on Rocky Linux 8.
What is nwchem-openmpi
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. Please cite the following reference when publishing results obtained with NWChem M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, “NWChem large scale molecular simulations” Comput. Phys. Commun. 181, 1477 (2010) This package contains the openmpi version.
We can use yum or dnf to install nwchem-openmpi on Rocky Linux 8. In this tutorial we discuss both methods but you only need to choose one of method to install nwchem-openmpi.
Install nwchem-openmpi 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 nwchem-openmpi using dnf by running the following command:
sudo dnf -y install nwchem-openmpi
Install nwchem-openmpi 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 nwchem-openmpi using yum by running the following command:
sudo yum -y install nwchem-openmpi
How To Uninstall nwchem-openmpi on Rocky Linux 8
To uninstall only the nwchem-openmpi package we can use the following command:
sudo dnf remove nwchem-openmpi
nwchem-openmpi Package Contents on Rocky Linux 8
/usr/lib/.build-id
/usr/lib/.build-id/01
/usr/lib/.build-id/01/5e7c120cd3fa95ac1791d068485b6062e9f37d
/usr/lib64/openmpi/bin/nwchem_openmpi
References
Summary
In this tutorial we learn how to install nwchem-openmpi on Rocky Linux 8 using yum and dnf.