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

[Anshu Gaur]

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