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

Cristopher Camacho cristopher.camacho at ucr.ac.cr
Tue Jul 6 14:19:58 CEST 2021


Hello Anshu,

Yes, you have to do it separately. For purely energy calculations, e.g., 
single point energies, MPI and GPU will each take care of the same part 
of the calculation, the diagonalization.

Now, you can always use multithreading along with the GPU acceleration 
in a single node. The way MAGMA is implemented does allow for multi-GPU 
usage in a single node but not for multi-node usage.

Sincerely,

Cristopher

On 7/5/21 11:04 PM, 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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