HOWTO: compiling nwchem-6.5 beta on Ubuntu 14.04 x86-64

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Building OpenBLAS for NWChem
OpenBLAS is fast, free, and simple to build compared to e.g. ATLAS.

I'm going to assume that you are working in /opt/science/openblas/; adjust your paths accordingly where needed.

Get the latest stable source release: https://github.com/xianyi/OpenBLAS/archive/v0.2.11.tar.gz

Then we're going to compile it so that it supplies a 64 bit integer interface, the NWChem default, and disables internal threading so that parallelism is left up to NWChem and MPI.

wget https://github.com/xianyi/OpenBLAS/archive/v0.2.11.tar.gz
tar xzvf v0.2.11.tar.gz
cd OpenBLAS-0.2.11
make USE_THREAD=0 INTERFACE64=1
make install PREFIX=/opt/science/openblas/64


If you use other scientific software that links against a BLAS, you can build multiple versions depending on whether you want a 32 or 64 bit integer interface, and whether or not the BLAS itself should enable threading. I actually have all 4 variants installed on my system, under the directories 64, 64-threaded, 32, and 32-threaded. I use wrapper scripts to set the LD_LIBRARY_PATH according to the dependencies of each BLAS-using program. But for NWChem all you need is the non-threaded 64 bit integer interface version.


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