How to download and install NWChem¶

Source Download¶

The NWChem source is available for download from https://github.com/nwchemgit/nwchem/releases

Compilation instructions can be found at this link

NWChem availability in Linux distributions¶

Debian: https://packages.debian.org/search?keywords=nwchem

Ubuntu: https://launchpad.net/ubuntu/+source/nwchem

Fedora and EPEL: https://admin.fedoraproject.org/updates/search/nwchem

Good search engine for NWChem Linux packages: https://pkgs.org/search/?q=nwchem

Example of NWChem installation on Debian/Ubuntu¶

sudo apt-get  install nwchem

Parallel runs (using more than one process) can be performed with the command

/usr/bin/mpirun.openmpi -np 2 nwchem n2.nw

Example of NWChem RPM installation under Redhat/Centos 7 x86_64¶

sudo yum -y install https://dl.fedoraproject.org/pub/epel/epel-release-latest-7.noarch.rpm
sudo yum update
sudo yum install nwchem nwchem-openmpi Lmod

In order to run NWChem, you must type

module load mpi/openmpi-x86_64

The name of the NWChem executable is

nwchem_openmpi

Serial runs, using a single process, (on a input file named n2.nw in the following example) can be performed with the command

nwchem_openmpi n2.nw

Parallel runs (using more than one process) can be performed with the command

mpirun -np 2 nwchem_openmpi n2.nw

NWChem availability on macOS¶

NWChem can be installed from Homebrew, by executing the following commands

bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install.sh)"

brew install nwchem

NWChem installation on Conda¶

NWChem can be installed on Linux or MacOS from the conda-forge channel of Conda with the commands

conda install -c conda-forge micromamba
micromamba install -c conda-forge nwchem

More details at https://github.com/conda-forge/nwchem-feedstock