[DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb

[Jerry Tanoury]

Hi,
I'm trying to run a dftb+ v22.1 job using GFN2-xtb Hamiltonian, with GPU acceleration and MPI/OpenMP parallelization.  I am using a poscar structure file.  However, I am getting the following error message:

ERROR!
-> Number of groups (4) not compatible with number of processes (1)

I have attached my input file, my output file, the cluster submit script, and a sourcing file that sets paths.

What am I doing wrong?

Thank you so much for your help,
Jerry

Gerald J. Tanoury, Ph.D.
Principal Scientific Fellow
Vertex Pharmaceuticals
50 Northern Avenue
Boston, MA 02210
Office: 617-341-6219
Cell: 508-740-4986
jerry_tanoury at vrtx.com
www.vrtx.com


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