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

[Bálint Aradi]

Dear Jerry,

the number of processes you use must be divisible by the number of 
processor groups. So, if you want to use 4 groups, you need 4n parallel 
processes.

Best regards,

Bálint


Ps. Please also note, that periodic structures were not taken into 
account, when GFN2 was parameterized. Make sure to check compare your 
results with reference ab initio calculation before making production 
runs for big systems.


On 24.04.23 23:08, Jerry Tanoury wrote:
> 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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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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