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March 31, 2020
NWChem 4.X Installation Instructions for Linux

  1. Request a copy of the NWChem source code
    Visit the NWChem homepage and request a copy of NWChem from their download page. Fill out and submit the web-based registration form. Fill out license agreement sent to you by email, and mail/fax back according to instructions. After a few days, a fax will be sent back to you with a username and password that will allow you to download NWChem.
  2. Download NWChem source code
    Log in as instructed, supply your name, email, and institution when requested. Download the desired NWChem source (e.g., nwchem-4.6.tgz) and optionally any desired NWChem binaries (e.g., nwchem-4.6-LINUXRHELWS3-G77-PIV.tgz). Optionally, download the NWChem User's Manual and/or Programmer's Manual
  3. Compile source code
    Detailed instructions are available in the nwchem-4.6/INSTALL file. A summary follows:
    $ mkdir ~/source
    $ cd ~/source
    $ tar xzf /{download_dir}/nwchem-4.6.tgz
    $ cd nwchem-4.6
    $ /bin/csh
    $ setenv NWCHEM_TOP `pwd`
    $ cd $NWCHEM_TOP/src
    $ setenv NWCHEM_MODULES all
    $ make nwchem_config
    $ make >& make.log       (takes 40 minutes on 2.4 GHz P4)
    $ tail -n 1 make.log
          all is built
  4. Optionally, compile version information
  5. Optionally, make java-based support tool
  6. Install executables
    $ cd ~/source/nwchem-4.6
    $ su
    # /bin/csh
    # setenv NWCHEM_TOP `pwd`
    # mkdir /usr/local/nwchem
    # mkdir /usr/local/nwchem/bin
    # mkdir /usr/local/nwchem/data
    # cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem /usr/local/nwchem/bin/
    # cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/parallel /usr/local/nwchem/bin/
    # chmod 755 /usr/local/nwchem/bin/*
    # cd $NWCHEM_TOP/src/basis
    # cp -r libraries/ /usr/local/nwchem/data/
    # cd $NWCHEM_TOP/src/
    # cp -r data/ /usr/local/nwchem/
    # cd $NWCHEM_TOP/src/nwpw/libraryps/
    # cp -r library1/ /usr/local/nwchem/data/
    # cp -r library2/ /usr/local/nwchem/data/
    # vi /usr/local/nwchem/data/default.nwchemrc
          nwchem_basis_library /usr/local/nwchem/data/libraries/
          ffield amber
          amber_1 /usr/local/nwchem/data/amber_s/
          amber_2 /usr/local/nwchem/data/amber_q/
          amber_3 /usr/local/nwchem/data/amber_x/
          amber_4 /usr/local/nwchem/data/amber_u/
          spce /usr/local/nwchem/data/solvents/spce.rst
          charmm_s /usr/local/nwchem/data/charmm_s/
          charmm_x /usr/local/nwchem/data/charmm_x/
  7. Isolate this version of NWChem with a symbolic link
    # cd /usr/local
    # mv nwchem nwchem-4.6
    # ln -s nwchem-4.6 nwchem
    # exit       (exit csh)
    # exit       (exit su)
    $ exit       (exit csh)
  8. Optionally, compile and install documentation
  9. Run test job
    $ cd ~
    $ ln -s /usr/local/nwchem/data/default.nwchemrc .nwchemrc
    $ mkdir -p ~/test/nwchem
    $ cd ~/test/nwchem
    $ mkdir n2
    $ cd n2
    $ vi n2.in
          title "Nitrogen cc-pvdz SCF geometry optimization"
            n 0 0 0
            n 0 0 1.08
            * library cc-pvdz
          task scf optimize
    $ /usr/local/nwchem/bin/nwchem n2.in > n2.out
    $ more n2.out
    $ cd ..
  10. Notes

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