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....
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Showing posts with label chemistry. Show all posts
Showing posts with label chemistry. Show all posts
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. ...
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111. Ecce (nwchem) on Debian, and ROCKS/Centos
If you're using nwchem chances are that you've considered using ECCE to parse the output: http://ecce.emsl.pnl.gov/ First of all you...
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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-inte...
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104. Building gromacs with fftw3 and openmpi on ROCKS 5.4.3/CentOS
This guide was heavily modified on 13/03/2012 to remove the need for sudo/root privileges. Not all flavours of linux are equal. I've alw...
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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 ...
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