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bgeneto / siesta-gcc-mpi

Instructions to install siesta with gnu compilers and openmpi
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Should I use apt install the dependencies? #2

Closed Satinelamp closed 2 years ago

Satinelamp commented 2 years ago

The SIESTA manual says that "If you use your *nix distribution package manager to install BLAS you are bound to have a poor performance. Please try and use performance libraries, whenever possible!". Does this mean it is better to download every dependency package, and compile them manually?

Satinelamp commented 2 years ago

I did some tests, if I compile all the components manually, including GCC, mpi, blas, scalapack. it would reduce 10-50% of CPU time compared to the conda version of siesta. So I guess, it does benefit by compiling all the dependencies.