Dear all,
I thought this might be of general interest. Managed to get some testing done in a GH200 node and after changing some cmake lines to use CUDA 12.2 and aarch64 Miniconda, all tests passed. I got the following benchmark results:
Report of all timings (ns/day):
System Class CPU (1) CPU (8) GPU 0
------------------------------- ---------------- -------- -------- --------
JAC_production_NVE_4fs PME (Standard) 6.69 44.44 1468.78
JAC_production_NPT_4fs PME (Standard) 6.64 44.22 1427.12
Cellulose_production_NVE_4fs PME (Standard) 0.28 2.03 225.46
Cellulose_production_NPT_4fs PME (Standard) 0.28 1.92 214.41
FactorIX_production_NVE_4fs PME (Standard) 1.41 10.18 723.39
FactorIX_production_NPT_4fs PME (Standard) 1.39 10.04 688.59
STMV_production_NVE_4fs PME (Standard) 0.11 0.74 82.05
STMV_production_NPT_4fs PME (Standard) 0.11 0.71 76.18
TRPCage GB 169.51 638.88 2949.46
myoglobin GB 3.72 14.43 2428.77
nucleosome GB 0.05 0.18 92.94
Let me know if you'd like to test something in particular.
Best regards,
Stephan Schott Verdugo
Biochemist
Computational Biophysical Chemistry
Institut für Bio- und Geowissenschaften / Bioinformatik (IBG-4)
Forschungszentrum Jülich GmbH
Wilhelm-Johnen-Straße, 52425 Jülich
Germany
---------------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
Forschungszentrum Jülich GmbH
52425 Jülich
Sitz der Gesellschaft: Jülich
Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens
---------------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
Forschungszentrum Jülich GmbH
52425 Jülich
Sitz der Gesellschaft: Jülich
Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Feb 02 2024 - 09:00:02 PST
