How To Install nwchem-mpich on CentOS 7
Introduction
In this tutorial we learn how to install nwchem-mpich on CentOS 7.
What is nwchem-mpich
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) This package contains the mpich version.
We can use yum or dnf to install nwchem-mpich on CentOS 7. In this tutorial we discuss both methods but you only need to choose one of method to install nwchem-mpich.
Install nwchem-mpich 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-mpich using yum by running the following command:
sudo yum -y install nwchem-mpich
Install nwchem-mpich 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-mpich using dnf by running the following command:
sudo dnf -y install nwchem-mpich
How To Uninstall nwchem-mpich on CentOS 7
To uninstall only the nwchem-mpich package we can use the following command:
sudo dnf remove nwchem-mpich
References
Summary
In this tutorial we learn how to install nwchem-mpich on CentOS 7 using yum and dnf.
