From NWChem

Revision as of 17:37, 30 September 2015

Download the beta version of the NWChem 6.6 Release

A beta version of the upcoming 6.6 release is available for download. Please keep in mind that this is not a released version yet since not all the parts of the code have validated by the Software Quality Assurance process. Please use the Forum to provide feedback using NWChem 6.6.

6.6 Source Code

Source code is available here in tar.gz format (size 141 MB) [MD5] or as tar.bz2 format (size 96 MB) [MD5].

Compiling instructions can be found here or in the INSTALL file included in the tar-ball.

If you have trouble download the files listed above, you might want to try the files listed in the Alternate downloads page

A preliminary version of the 6.6 documentation is available at http://www.nwchem-sw.org/index.php/Release66:NWChem_Documentation

Download the NWChem 6.5 Release

NWChem 6.5 has been released. An overview of the new features and bug fixes in this version can be found here.

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)

Source Code

Source code is available here in tar.gz format (size 125 MB) or as tar.bz2 format (size 95 MB).

Compiling instructions can be found here or in the INSTALL file included in the tar-ball.

If you have trouble download the files listed above, you might want to try the files listed in the Alternate downloads page

Patches for the 26243 revision of NWChem 6.5

The following patches have been released after the 2014-09-10 date of the 26243 revision

http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz

http://www.nwchem-sw.org/images/Hbar.patch.gz

http://www.nwchem-sw.org/images/Tcenxtask.patch.gz

http://www.nwchem-sw.org/images/Hnd_giaxyz_noinline.patch.gz

http://www.nwchem-sw.org/images/Parallelmpi.patch.gz

http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz

http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz

http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz

http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz

http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz

http://www.nwchem-sw.org/images/Texas_iorb.patch.gz

http://www.nwchem-sw.org/images/Dmapp_inc.patch.gz

http://www.nwchem-sw.org/images/Print1e.patch.gz

http://www.nwchem-sw.org/images/Hnd_rys.patch.gz

http://www.nwchem-sw.org/images/Tddft_grad.patch.gz

http://www.nwchem-sw.org/images/Cdft.patch.gz

http://www.nwchem-sw.org/images/Vdw3_nwchem65.patch.gz

How to apply a patch?

cd $NWCHEM_TOP/src
wget http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz
gzip -d Bcast_ccsd.patch.gz
patch -p0 < Bcast_ccsd.patch

Binaries

Binaries will be added here when available.

Download Development Tree

This version has the latest additions but has not received full QA testing. It has passed a nightly build and QA test cases. This version will be made available monthly as a tar-file as source code only:

• Development snapshot June 17, 2013 Nwchem-src-2013-06-17 (size 107 MB).
• Development snapshot July 19, 2013 Nwchem-src-2013-07-19 (size 107 MB).
• Development snapshot September 10, 2013 Nwchem-src-2013-09-10 (size 107 MB).
• Development snapshot October 16, 2013 Nwchem-src-2013-10-16 (size 107 MB).
• Development snapshot November 12, 2013 Nwchem-src-2013-11-12 (size 107 MB).
• Development snapshot December 18, 2013 Nwchem-src-2013-12-18 (size 107 MB).
• Development snapshot January 28, 2014 Nwchem-src-2014-01-28 (size 107 MB).
• Development snapshot May 03, 2014 Nwchem-6.3.revision25564-src.2014-05-03 (size 107 MB).
• Development snapshot June 09, 2014 Nwchem-dev.revision25716-src.2014-06-09 (size 107 MB).
• Development snapshot July 08, 2014 Nwchem-dev.revision25890-src.2014-07-18 (size 107 MB).
• Development snapshot August 25, 2014 Nwchem-dev.revision26027-src.2014-08-28 (size 114 MB).
• Development snapshot October 22, 2014 Nwchem-dev.revision26353-src.2014-10-22 (size 120 MB).
• Development snapshot December 10, 2014 Nwchem-dev.revision26492-src.2014-12-10 (size 120 MB).
• Development snapshot January 19, 2015 Nwchem-dev.revision26704-src.2015-01-19 (size 120 MB).
• Development snapshot February 24, 2015 Nwchem-dev.revision26871-src.2015-02-24 (size 140 MB).
• Development snapshot March 30, 2015 Nwchem-dev.revision26971-src.2015-04-01 (size 140 MB).
• Development snapshot May 04, 2015 Nwchem-dev.revision27039-src.2015-05-04 (size 140 MB).
• Development snapshot May 26, 2015 Nwchem-dev.revision27151-src.2015-05-26 (size 160 MB).
• Development snapshot July 10, 2015 Nwchem-dev.revision27248-src.2015-07-10 (size 160 MB).

• Documentation development version NWChem

Older NWChem releases

NWChem 6.3

• User documentation is available here.

• An overview of the changes in this version can be found here.

• Source code is available here. (size 107 MB)

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

OpenSuse: https://build.opensuse.org/package/repositories/home:marcindulak/nwchem

Good search engine for NWChem Linux packages: http://pkgs.org/search/nwchem