How To Install nwchem on CentOS 7

In this tutorial we learn how to install nwchem on CentOS 7. nwchem is Delivering High-Performance Computational Chemistry to Science

Introduction

In this tutorial we learn how to install nwchem on CentOS 7.

What is nwchem

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 solution for large scale molecular simulations” Comput. Phys. Commun. 181, 1477 (2010) There is currently no serial version built.

We can use yum or dnf to install nwchem on CentOS 7. In this tutorial we discuss both methods but you only need to choose one of method to install nwchem.

Install nwchem on CentOS 7 Using yum

Update yum database with yum using the following command.

sudo yum makecache

After updating yum database, We can install nwchem using yum by running the following command:

sudo yum -y install nwchem

Install nwchem 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 nwchem using dnf by running the following command:

sudo dnf -y install nwchem

How To Uninstall nwchem on CentOS 7

To uninstall only the nwchem package we can use the following command:

sudo dnf remove nwchem

References

Summary

In this tutorial we learn how to install nwchem on CentOS 7 using yum and dnf.