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


Click here for full thread
Gets Around
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.