How To Install nwchem on CentOS 8

nwchem is Delivering High-Performance Computational Chemistry to Science

Introduction

In this tutorial we learn how to install nwchem on CentOS 8.

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 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 8. In this tutorial we discuss both methods but you only need to choose one of method to install nwchem.

Install nwchem on CentOS 8 Using dnf

Update yum database with dnf using the following command.

sudo dnf makecache --refresh

The output should look something like this:

CentOS Linux 8 - AppStream                                       43 kB/s | 4.3 kB     00:00    
CentOS Linux 8 - BaseOS                                          65 kB/s | 3.9 kB     00:00    
CentOS Linux 8 - ContinuousRelease                               43 kB/s | 3.0 kB     00:00    
CentOS Linux 8 - Extras                                          23 kB/s | 1.5 kB     00:00    
CentOS Linux 8 - FastTrack                                       40 kB/s | 3.0 kB     00:00    
CentOS Linux 8 - HighAvailability                                36 kB/s | 3.9 kB     00:00    
CentOS Linux 8 - Plus                                            24 kB/s | 1.5 kB     00:00    
CentOS Linux 8 - PowerTools                                      50 kB/s | 4.3 kB     00:00    
Extra Packages for Enterprise Linux Modular 8 - x86_64           13 kB/s | 9.2 kB     00:00    
Extra Packages for Enterprise Linux 8 - x86_64                   24 kB/s | 8.5 kB     00:00    
Metadata cache created.

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

sudo dnf -y install nwchem

Install nwchem on CentOS 8 Using yum

Update yum database with yum using the following command.

sudo yum makecache --refresh

The output should look something like this:

CentOS Linux 8 - AppStream                                       43 kB/s | 4.3 kB     00:00    
CentOS Linux 8 - BaseOS                                          65 kB/s | 3.9 kB     00:00    
CentOS Linux 8 - ContinuousRelease                               43 kB/s | 3.0 kB     00:00    
CentOS Linux 8 - Extras                                          23 kB/s | 1.5 kB     00:00    
CentOS Linux 8 - FastTrack                                       40 kB/s | 3.0 kB     00:00    
CentOS Linux 8 - HighAvailability                                36 kB/s | 3.9 kB     00:00    
CentOS Linux 8 - Plus                                            24 kB/s | 1.5 kB     00:00    
CentOS Linux 8 - PowerTools                                      50 kB/s | 4.3 kB     00:00    
Extra Packages for Enterprise Linux Modular 8 - x86_64           13 kB/s | 9.2 kB     00:00    
Extra Packages for Enterprise Linux 8 - x86_64                   24 kB/s | 8.5 kB     00:00    
Metadata cache created.

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

sudo yum -y install nwchem

How To Uninstall nwchem on CentOS 8

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

sudo dnf remove nwchem

nwchem Package Contents on CentOS 8

References

Summary

In this tutorial we learn how to install nwchem on CentOS 8 using yum and dnf.