Sure, I’ll let you post once I finish the test.
Best,
Jinan
From: Stephan Schott <s.schott-verdugo.fz-juelich.de>
Sent: Monday, August 14, 2023 8:16 AM
To: jawang1985.gmail.com; AMBER Developers Mailing List <amber-developers.ambermd.org>
Subject: Re: [AMBER-Developers] test on L40 GPU card
Let us know how it went. We might want to add a warning message while running CMake or somewhere else pointing to this issue if it works with >=11.8.
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 Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschaeftsfuehrung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens, Prof. Dr. Frauke Melchior
---------------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
El lun, 14 ago 2023 a las 14:13, jawang1985--- via AMBER-Developers (<amber-developers.ambermd.org <mailto:amber-developers.ambermd.org> >) escribió:
Hi Stephan, I used cuda11.5. That might be the issue. I’ll try cuda12.0. Thanks,
Jinan
From: Stephan Schott <s.schott-verdugo.fz-juelich.de <mailto:s.schott-verdugo.fz-juelich.de> >
Sent: Monday, August 14, 2023 8:10 AM
To: jawang1985.gmail.com <mailto:jawang1985.gmail.com>
Cc: AMBER Developers Mailing List <amber-developers.ambermd.org <mailto:amber-developers.ambermd.org> >
Subject: Re: [AMBER-Developers] test on L40 GPU card
Hi,
We are using 12.0.1 at the moment, without apparent issues at least. Which one did you use?
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 Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschaeftsfuehrung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens, Prof. Dr. Frauke Melchior
---------------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
El lun, 14 ago 2023 a las 14:04, jawang1985.gmail.com <mailto:jawang1985.gmail.com> <mailto:jawang1985.gmail.com <mailto:jawang1985.gmail.com> > (<jawang1985.gmail.com <mailto:jawang1985.gmail.com> <mailto:jawang1985.gmail.com <mailto:jawang1985.gmail.com> > >) escribió:
Hi Stephan,
Thanks for your information! I will try more recent version. May I ask which version works for the 4070 Tis in your system.
Best,
Jinan
From: Stephan Schott <s.schott-verdugo.fz-juelich.de <mailto:s.schott-verdugo.fz-juelich.de> <mailto:s.schott-verdugo.fz-juelich.de <mailto:s.schott-verdugo.fz-juelich.de> > >
Sent: Monday, August 14, 2023 7:34 AM
To: Jinan Wang <jawang1985.gmail.com <mailto:jawang1985.gmail.com> <mailto:jawang1985.gmail.com <mailto:jawang1985.gmail.com> > >; AMBER Developers Mailing List <amber-developers.ambermd.org <mailto:amber-developers.ambermd.org> <mailto:amber-developers.ambermd.org <mailto:amber-developers.ambermd.org> > >
Subject: Re: [AMBER-Developers] test on L40 GPU card
Hi Jinan,
Which CUDA version are you using? Could be this somehow related to the issue I just replied to in the general Mailing List, where 4070 Tis (Ada Lovelace, like the L40) breaks if using a version <11.8?
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 Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschaeftsfuehrung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens, Prof. Dr. Frauke Melchior
---------------------------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
El vie, 11 ago 2023 a las 20:17, Jinan Wang via AMBER-Developers (<amber-developers.ambermd.org <mailto:amber-developers.ambermd.org> <mailto:amber-developers.ambermd.org <mailto:amber-developers.ambermd.org> > >) escribió:
Hi All,
Has anyone tested the latest AMBER 22 on the L40 GPU cards? I recently
noticed that the potential calculated from the L40 card is different from
that calculated from other A100 and V100 cards. As shown below, the ELEC
and VIRAL have different values with V100 and L40 GPUs. And the
calculations with L40 will break down very quickly! Does anyone have idea
about this?
[image: image.png]
Best,
Jinan
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
Forschungszentrum Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschaeftsfuehrung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens, Prof. Dr. Frauke Melchior
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
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Received on Mon Aug 14 2023 - 05:30:03 PDT
