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Showing posts with label openmpi. Show all posts
Showing posts with label openmpi. Show all posts
19 May 2013

424. NWChem 6.3 on Debian Wheezy

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Update 23 May 2013:  The execution times are pretty much the same as for 6.1.1 with a new patch. I've updated the instructions below to ...
16 May 2012

151. Building nwchem 6.1 on debian wheezy/testing with openblas

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Build without external libs in a later post. Openblas: sudo apt-get install build-essential gfortran gpp sudo mkdir /opt/openblas sudo...
22 April 2012

123. Adding python support to nwchem under debian

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I've posted the general build instructions for nwchem 6.0 with mpi support here:  http://verahill.blogspot.com.au/2012/03/nwchem-60-with...
20 March 2012

114. Nwchem 6.0 with openmpi support on debian testing

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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....
13 March 2012

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

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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...

104. Building gromacs with fftw3 and openmpi on ROCKS 5.4.3/CentOS

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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 a...

103. Building nwchem 6.0 on Rocks 5.4.3/CentOS

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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 ...