`--with-blaslib` of `configure` is confusing

TinkerTools / tinker-hp

Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs

http://tinker-hp.org/

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`--with-blaslib` of `configure` is confusing #16

Closed e-kwsm closed 9 months ago

e-kwsm commented 11 months ago

https://github.com/TinkerTools/tinker-hp/blob/23e9cb4e7862a5e2869b5cabdd2b1c5b538b16e5/v1.2/configure.ac#L329-L338

https://github.com/TinkerTools/tinker-hp/blob/23e9cb4e7862a5e2869b5cabdd2b1c5b538b16e5/v1.2/configure.ac#L401

These have the following issues:

the option is actually controls LAPACK; why not --with-lapacklib?
if lapack is passed, BLAS linkage flag of -lrefblas, not -lblas, is forcibly used
OpenBLAS e.g. is not supported

lhjolly commented 9 months ago

The option actually controls the BLAS perfume (lapack or MKL) , not specifically LAPACK. So, --with-blaslib -lrefblas is the correct way to link We've never used OpenBLAS. We do use mkl or lapack. So, we support only what we are sure of