Error in the matrix size Divide and Conquer Diagonalization
Posted: Tue Apr 28, 2020 3:51 am
We are using MAGMA to diagonalize the hamiltonian matrix in DFTB+. So far we haven't had any problems except with a particular geometry which I am attaching here .
When we run DFBT+ we get the following error regarding the dimensions of the matrix:
The implementation is available here: https://github.com/dftbplus/dftbplus/bl ... solver.F90
Just do a quick search of the word "magma", and you can find it.
The code runs perfectly with that geometry when using the CPU only (MKL), but it crashes when using MAGMA. Is there something wrong with our implementation or is it a bug in MAGMA?
Kind regards,
Caterina.
When we run DFBT+ we get the following error regarding the dimensions of the matrix:
The implementation is available here: https://github.com/dftbplus/dftbplus/bl ... solver.F90
Just do a quick search of the word "magma", and you can find it.
The code runs perfectly with that geometry when using the CPU only (MKL), but it crashes when using MAGMA. Is there something wrong with our implementation or is it a bug in MAGMA?
Kind regards,
Caterina.