Lindqvist -- a blog about Linux and Science. Mostly.: dft

Lindqvist -- a blog about Linux and Science. Mostly.

Lindqvist - a blog about Linux and Science. Mostly.

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Showing posts with label dft. Show all posts

Showing posts with label dft. Show all posts

20 March 2012

114. Nwchem 6.0 with openmpi support on debian testing

I still haven't managed to compile a working versin of Nwchem 6.1 on Debian 64 bit regardless of whether I'm using mpich or openmpi....

113. Using ECCE to run nwchem jobs

EDIT: This post is getting messier as I'm hammering things out...but I've gotten everything to work in the end, so please persist...

13 March 2012

105. Nwchem 6.1 with openmpi on ROCKS 5.4.3/CentOS 5.6

EDIT 18 May 2012: Compiling nwchem 6.1 with internal libs on debian: http://verahill.blogspot.com.au/2012/05/compiling-nwchem-61-with-in...

103. Building nwchem 6.0 on Rocks 5.4.3/CentOS

I've always been a Debian man, but for various reasons I need to be able to compile various scientific packages on a HPC running ROCKS ...

24 February 2012

74. Building nwchem 6.1 on debian testing 32 bit only

EDIT 18 May 2012: It's now been solved on 64 bit as well Compiling nwchem 6.1 with internal libs on debian: http://verahill.blogspo...

09 January 2012

43. nwchem revisited. Install on new debian machine

Here's a streamlined version of compiling and setting up nwchem with mpich2 support on a virgin debian testing (wheezy) 64 bit computer....

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