.. index:: NWChem
.. _NWChem:

NWChem
======

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.

User instructions
-----------------

NWChem is available via the modules system.  To add it to your environment run:

.. code-block:: bash

    $ module load nwchem/6.6

Documentation is available at the `NWChem website <http://www.nwchem-sw.org>`_.

Source
------

http://www.nwchem-sw.org/index.php/Download

License
-------

Educational Community License (ECL) 2.0

Admin notes
-----------

I compiled following the instructions on their website. Note it involves
setting a lot of environment variables. This was done under the builder
account.

.. code-block:: bash

    module load intel mkl openmpi
    export LARGE_FILES=TRUE
    export USE_NOFSCHECK=TRUE
    export NWCHEM_TOP=/workspace/builder/build/nwchem/nwchem-6.6
    export NWCHEM_TARGET=LINUX64
    export USE_MPI=y
    export USE_MPIF=y
    export MPI_LOC=/common/debian/9.1/Compiler/intel/2017.4/openmpi/openmpi-2.1.1
    export MPI_LIB=$MPI_LOC/lib
    export MPI_INCLUDE=$MPI_LOC/include
    export BLASOPT="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
    cd $NWCHEM_TOP/src
    make nwchem_config NWCHEM_MODULES=all
    make FC=ifort CC=icc &> make.log &

Once complete, I copied everything to the locations expected by the modules
system.

.. code-block:: bash

    mkdir -p /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/bin
    mkdir -p /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/data
    cp ../bin/LINUX64/nwchem /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/bin
    cp -r basis/libraries /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/data
    cp -r data/* /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/data
    cp -r nwpw/libraryps /common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/nwchem/nwchem-6.6/data

The easiest way to make sure it finds all the files it needs is to have the
module set the NWCHEM_HOME variable. To do this the template was set as
follows::

    cmth_std_module()
    prereq('mkl')

    local nwroot = get_pkg_root()
    setenv('NWCHEM_HOME',nwroot)