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WebMO 8.0 is now available for free download! WebMO 8.0 Pro and Enterprise have a variety of additional features and is available for purchase.
WebMO can now be installed on Windows, Mac, and Unix servers!    |
| July 4, 2008 |
| NWChem 4.X Installation Instructions for Linux |
Copyright © 2004, WebMO, LLC, all rights reserved.
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.
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
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_TARGET LINUX
$ 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
$ cd ~/source/nwchem-4.6
$ su
# /bin/csh
# setenv NWCHEM_TOP `pwd`
# setenv NWCHEM_TARGET LINUX
# 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/
# cd /usr/local
# mv nwchem nwchem-4.6
# ln -s nwchem-4.6 nwchem
# exit (exit csh)
# exit (exit su)
$ exit (exit csh)
$ 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"
geometry
n 0 0 0
n 0 0 1.08
end
basis
* library cc-pvdz
end
task scf optimize
$ /usr/local/nwchem/bin/nwchem n2.in > n2.out
$ more n2.out
$ cd ..