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libAtoms / QUIP

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
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Compilation Error #626

Open MLDL-YY opened 10 months ago

MLDL-YY commented 10 months ago

Hello, sir. I'm compiling QUIP in parallel and I'm getting this error. May I ask what this is due to? I would be grateful for any advice. c0c81b944651f164a24ea81390f707f image

jameskermode commented 10 months ago

Those look like missing LAPACK/BLAS functions, so probably your MATH_LINKOPTS is wrong

MLDL-YY commented 10 months ago

Those look like missing LAPACK/BLAS functions, so probably your MATH_LINKOPTS is wrong

I compiled these libraries without prompting any errors and completed the compilation successfully.

MLDL-YY commented 10 months ago

Those look like missing LAPACK/BLAS functions, so probably your MATH_LINKOPTS is wrong

The problems seem to be related to scalapack, but I'm not getting errors when I compile it either.

jameskermode commented 10 months ago

It could be the link order: can you paste the final failing link command? It might well be that you need to link LAPACK after ScaLAPACK so that dependencies of ScaLAPACK on LAPACK can be resolved, e.g. via

EXTRA_LINK_OPTS=-L/path/to/libs -lscalapack -llapack -lrefblas
MLDL-YY commented 10 months ago

It could be the link order: can you paste the final failing link command? It might well be that you need to link LAPACK after ScaLAPACK so that dependencies of ScaLAPACK on LAPACK can be resolved, e.g. via

EXTRA_LINK_OPTS=-L/path/to/libs -lscalapack -llapack -lrefblas

Ok, thanks for the suggestion, I'll try it.