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gmx_lapack.h File Reference


Header definitions for the standard LAPACK library.

This is the subset of LAPACK routines used for the linear algebra operations in Gromacs. Most of the execution time will be spent in the BLAS routines, which you hopefully have an optimized version of. Gromacs includes reference implementations of both BLAS and LAPACK so it compiles everywhere, but you should really try to find a vendor or otherwise optimized version at least of BLAS for better performance.

Do NOT use this code for other purposes - we only provide this as a simple fallback/reference implementation when no optimized BLAS is present. If you need an implementation for your own code there are several much faster versions out there.

All routines are compatible with the LAPACK/BLAS reference implementations, meaning they assume fortran-style matrix row/column organization.

There is plenty of documentation for these routines available at , so there is no point in repeating it here.