Compiling NWChem 6.6 (ubuntu 14.04)


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Forum Vet
11:04:43 AM PDT - Thu, May 12th 2016
Quote:Vladimir May 11th 11:52 pm
What does it means?

export BLAS_SIZE=4
export USE_64TO32=y


I'm using openblas and doesn't require this.
  1. sudo apt-get install libopenblas-dev
export BLASOPT="-L/usr/lib/openblas-base -lopenblas"
export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openblas-base

Yes, you need those definitions for openblas on a 64-bit architecture, unless openblas was compiled with 64-bit integers (INTERFACE64=1)

http://nwchemgit.github.io/index.php/Compiling_NWChem#Optimized_math_libraries