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From NWChem
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Download the NWChem 6.6 Release
The NWChem 6.6 release is now available for download (as of October 20 2015). Please use the Forum to provide feedback.
The 6.6 documentation is available at http://www.nwchem-sw.org/index.php/Release66:NWChem_Documentation
Changelog available at http://www.nwchem-sw.org/index.php/Release66:Changelog
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)
NWChem 6.6 Source Code
Source code is available here in tar.gz format (size 139 MB) [MD5] or as tar.bz2 format (size 94 MB) [MD5].
If you have trouble download the files listed above, you might want to try the files listed in the Alternate downloads page
Compilation instructions at http://www.nwchem-sw.org/index.php/Compiling_NWChem
Patches for the 27746 revision of NWChem 6.6
The following patches have been released after the 2015-10-20 date of the 27746 revision
Patch name | Forum topic |
Tddft_mxvec20.patch.gz | |
Tools_lib64.patch.gz | OpenSuse installation |
Config_libs66.patch.gz | Centos 7.1 installation |
Cosmo_meminit.patch.gz | Cosmo Initialization |
How to apply a patch?
cd $NWCHEM_TOP wget http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz gzip -d Tddft_mxvec20.patch.gz patch -p0 < Tddft_mxvec20.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).
Older NWChem releases
NWChem 6.5 Release
An overview of the new features and bug fixes in this version can be found here.
NWChem 6.5 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
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: http://pkgs.org/search/nwchem