How To Install nwchem on CentOS 7
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.
After updating yum database, We can install nwchem
using yum
by running the following command:
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.
After updating yum database, We can install nwchem
using dnf
by running the following command:
How To Uninstall nwchem on CentOS 7
To uninstall only the nwchem
package we can use the following command:
References
Summary
In this tutorial we learn how to install nwchem
on CentOS 7 using yum
and dnf
.