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

[Bálint Aradi]

Dear Jerry,

the same solvers should be supported as with the DFTB Hamiltonian. You 
need a binary built with the -DWITH_GPU=1 flag in order to use the Magma 
solver. The release binaries distributed via Conda or GitHub are all 
built without GPU support.

Best regards,

Bálint



On 03.05.23 18:44, Jerry Tanoury wrote:
> Thank you Balint.  For GFN2, what solvers are supported.  I tried 'Solver = MAGMA{}', but I got an error saying 'Unknown electronic solver'.  I was hoping to use GFN2 with GPU acceleration.
> 
> Best regards,
> 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
> 
> -----Original Message-----
> From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> On Behalf Of Bálint Aradi
> Sent: Wednesday, May 3, 2023 10:46 AM
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb
> 
> CAUTION: This email originated from outside of Vertex. Do not open links or attachments unless you know the sender and believe it is safe. If you suspect that this email is a potentially malicious email, please click on the Report Phish button.
> 
> 
> 
> 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
>>
>>
>>
>> This email message and any attachments are confidential and intended
>> for use by the addressee(s) only. If you are not the intended
>> recipient, please notify me immediately by replying to this message,
>> and destroy all copies of this message and any attachments. Thank you.
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-u
>> ser
> 
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> 
> 
> 
> 
> This email message and any attachments are confidential and intended for use by the addressee(s) only. If you are not the intended recipient, please notify me immediately by replying to this message, and destroy all copies of this message and any attachments. Thank you.
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: OpenPGP_signature
Type: application/pgp-signature
Size: 840 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20230504/f213e073/attachment.sig>