Information about the package, nwchem-openmpi, which is shipped with common Linux distributions. The nwchem-openmpi package is designed for, Nwchem - openmpi version.
Package Name:
nwchem-openmpi
Summary:
Nwchem - openmpi version
Description:
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: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) This package contains the openmpi version.
Architecture:
x86_64
Version:
6.6.27746
Release:
22.el6
Size:
15 M
Repository:
epel
From Repository:
Licence:
ECL 2.0
Control the nwchem-openmpi package with the following handy commands outlined below.
yum install nwchem-openmpi
This command will install nwchem-openmpi on the server.
yum remove nwchem-openmpi
This command will un-install nwchem-openmpi on the server. When you run this command, you will be asked if you are sure that you want to remove nwchem-openmpi, so you have to manually confirm that you want to do this.
yum -y remove nwchem-openmpi
This command will un-install nwchem-openmpi on the server. When you run this command with th e -y flag, you will not be prompted to check that you are sure you want to remove the package - so be sure you absolutely want to remove nwchem-openmpi when using the -y flag.
yum update nwchem-openmpi
This command will update nwchem-openmpi to the latest version. When you run this command, you will be asked if you are sure that you want to remove nwchem-openmpi, so you have to manually confirm that you want to do this.
yum -y update nwchem-openmpi
This command will update nwchem-openmpi to the latest version. When you run this command with the -y flag, you will not be prompted to check that you are sure you want to remove the package - so be sure you absolutely want to remove nwchem-openmpi when using the -y flag.
yum info nwchem-openmpi
This command will show you core information about the nwchem-openmpi package.
yum deplist nwchem-openmpi
This command will show you the dependencies for nwchem-openmpi. Thankfully, when using Yum, if dependencies are required, these are also installed at the same time so you don't have to worry too much about that.
yum check-update nwchem-openmpi
This command will check if there is an update waiting on nwchem-openmpi. When you run this command this will return nothing if there is nothing to update, or, will return the package name if the package is due to be updated.