Error in the matrix size Divide and Conquer Diagonalization

Open discussion for MAGMA library (Matrix Algebra on GPU and Multicore Architectures)
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catecb
Posts: 6
Joined: Sat Dec 15, 2018 11:44 pm

Error in the matrix size Divide and Conquer Diagonalization

Post by catecb » 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
geo.dat.zip
(108.44 KiB) Downloaded 74 times
.

When we run DFBT+ we get the following error regarding the dimensions of the matrix:
Image

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.

catecb
Posts: 6
Joined: Sat Dec 15, 2018 11:44 pm

Re: Error in the matrix size Divide and Conquer Diagonalization

Post by catecb » Tue Apr 28, 2020 3:52 am

It seems that the image wasn't uploaded properly. I am attaching it here again:
photo4988195582334052558.jpg
photo4988195582334052558.jpg (130.59 KiB) Viewed 1137 times

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