[DFTB-Plus-User] MPI-parallel GPU accelerated calculations in dftbplus 22.1

[Huy Pham]

Hi All,

I tried to use MPI-parallel GPU accelerated calculations with the ELPA/ELSI
library in dftbplus 22.1. I was able to install the ELSI library with GPU
support and then used it to link with dftbplus.

However, when I run a test for a MD simulation, there is an error after 12
MD steps (see file DFTB_output_1):
*trans_ev_tridi_to_band: bottom_border_recv_buffer -> aIntern_dev:
 1222  error in cuda_memcpy when copying*
*/g/g92/pham20/codes/lib/elsi_interface-v2.8.2/external/ELPA/src/cudaFunctions.cu:138
Error in cudaMemcpy: unspecified launch failure*

I am trying to look into the ELPA library to track down the problem. But
first I just wanted to check if anyone has the same problem and suggestion
since I have zero experience with cuda/GPU?

The other strange thing is that I run the 2nd simulation using exactly the
same things as the first one, but the error happens immediately at step 0
(see file DFTB_output_2).

Any help will be appreciated.

Best,

Huy


-- 

C. Huy Pham, Ph.D.

Staff Scientist

Lawrence Livermore National Laboratory

Physical and Life Sciences Directorate

Materials Science Division, L-287

7000 East Ave, Livermore, CA 94550
Phone: (925) 422-7881
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