modified on 14 August 2017 at 15:26 ••• 797,977 views

Download

From NWChem

(Difference between revisions)
Jump to: navigation, search
(Binaries)
(NWChem availability in Linux distributions)
Line 157: Line 157:
Good search engine for NWChem Linux packages: http://pkgs.org/search/nwchem
Good search engine for NWChem Linux packages: http://pkgs.org/search/nwchem
 +
 +
Example of NWChem RPMs installation under RedHat 6
 +
 +
<pre>
 +
 +
sudo yum -y install http://download.fedoraproject.org/pub/epel/6/x86_64/epel-release-6-8.noarch.rpm
 +
sudo yum update
 +
sudo yum install nwchem-openmpi.x86_64
 +
</pre>

Revision as of 13:56, 8 January 2016

Contents

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
Sym_abelian.patch.gz‎ Abelian Symmetry

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

We don't plan to provide binaries in the foreseeable future. If you are using a Linux system, please search for related information at the bottom of this page.

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:

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

Example of NWChem RPMs installation under RedHat 6


sudo yum -y install http://download.fedoraproject.org/pub/epel/6/x86_64/epel-release-6-8.noarch.rpm
sudo yum update
sudo yum install nwchem-openmpi.x86_64