How to enable GPU computing?

[njzjz]

Dear developers,
In your recent paper, it's mentioned that DFTB+ supports GPU computing. However, I didn't find how to enable it. Can you give me some tips?
Jinzhe

[aradi]

You have to compile the code with GPU-support (-DWITH_GPU=1) Then you select the MAGMA solver (Solver = Magma {})

[njzjz]

I got an error when compiling with MAGMA:

$SRC_DIR/src/dftbp/extlibs/magma.F90:14:6:

   14 |   use magma, only : magmaf_ssygvd_m, magmaf_dsygvd_m, magmaf_chegvd_m, magmaf_zhegvd_m                                                            |      1
Fatal Error: Cannot open module file 'magma.mod' for reading at (1): No such file or directory                                                      compilation terminated.

Where is magma.mod? I cannot find it anywhere

[aradi]

Probably, your MAGMA library was compiled without Fortran support. Make sure, the Fortran support is turned on, when compiling MAGMA (e.g. by passing -DUSE_FORTRAN=on to cmake when building the MAGMA library itself).