Hans Pabst

Regarding the test input, it's missing the restart file for the SCF initial guess. Commenting it out, starts from an unreasonable guess and fails in the Cholesky decomposition.

Hmm, others may have the same request so Dropbox or something like this comes to mind. My e-mail is `my . name @ intel . com`.

> > Hmm, others may have the same request so Dropbox or something like this comes to mind. My e-mail is `my . name @ intel . com`. > >...

> I have resent it to [[email protected]](mailto:[email protected]). Please check it. Best regards Literally? I envisioned my.name would be my name taken from https://github.com/hfp (`hans.pabst`). Sorry for the confusion.

> 1. Run the [tuning procedure](https://cp2k.github.io/dbcsr/develop/page/3-developer-guide/3-programming/2-accelerator-backend/2-libsmm_acc/index.html) for the parameters you are interested and contribute to the current list. > > 2. You can try to set `export DBCSR_MM_DENSE=1`, you can...

Hi Augustin, I am interested to see if the OpenCL based acceleration in DBCSR can be of use. For some access/dev-time on Alps, you can help me getting this permitted...

> With GPU acceleration enabled, the time spent in DBCSR is increased by more than 15x. Profiling revealed that MPI communication is the main culprit. I had this for CP2K/DBM...

> BTW, @hfp any libxsmm for ARM to be included in CP2K? I will work on it. I have a few PRs pending for LIBXSMM; ideally, this should happen asap.

> I tried building DBCSR with OpenCL, but it seems the cuda does not provide OpenCL on aarch64 at the momemt (e.g. [here](https://developer.nvidia.com/opencl)). If you happen to know a way...

FYI, there are macros to support version-checks; see https://github.com/cp2k/dbcsr/blob/develop/src/base/dbcsr_base_uses.f90#L45 (the comment gives an example for GCC and makes typical checks less intriguing ;-)