[DFTB-Plus-User] dftb+ 21.1 installation with GPU support

[Bálint Aradi]

Dear Anshu,

The GPU/Magma support would unfortunately not help you with transport
calculations, as it just offers a dense diagonalization routine with
GPU-implementation. The libNEGF-library, which DFTB+ uses for the
transport calculation currently does not support GPUs yet. (Although,
there is current work going on to implement GPU-support in libNEGF.)

As for the Magma-detection, we use a Custom Magma finder
(cmake/Modules/FindCustomMagma.cmake), which tries to detect Magma via
pkg-config. Therefore, it is important that the PKG_CONFIG_PATH
environment variable is set up correctly.

Alternatively, you may configure the MAGMA_LIBRARY and
MAGMA_INCLUDE_DIRECTORY CMake variables with everything you need in
order to link Magma and to find its include files.

Otherwise, the Magma-solvers should only used with the non-MPI version
of DFTB+.

  Best regards,

  Bálint

On 7/6/21 7:04 AM, Anshu Gaur wrote:
> Dear Developers,
> 
> I have been facing problems with installing dftb+ (21.1) with GPU
> support (magma). I have installed MAGMA (2.5.4) with GPU support. During
> installation the executables fail to link with CUDA libraries
> (libcudart, libcublas). I am using Intel MPI compilers and MKL libraries
> (through intel.cmake). There is no place to define cuda libraries (and
> paths) in the toolchain file. CMake (version 3.19.1) also seems to
> ignore any other library paths given to it.
> 
> Also, it does not seem possible to have both options MPI and GPU enabled
> simultaneously. DO I need separate non-MPI installation to enable GPU
> (MAGMA is installed with MPI)? Without MPI, I cannot enable ELSI support
> as well.
> 
> Previously, I compiled ver. 20.1 with GPU support, but it seems to be
> missing magma.f90 and magma.c files and hence during runtime gives error
> "unknown eigensolver".
> 
> I would really like to accelerate calculations using GPU acceleration
> (specifically transport since these cannot benefit from ELPA, Groups=1).
> 
> Any help will be highly appreciated. The system on which I am trying to
> install have nodes (intel xeon titanium 40 cores, with nvidia V100 GPU
> acceleration). Intel compilers and libraries version 2020 and cuda
> version is 11.1
> 
> Thanks and regards,
> 
> Anshu
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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