[gmx-users] WG: Issue with CUDA and gromacs

[Szilárd Páll]

On Wed, Jan 30, 2019 at 5:15 PM Tafelmeier, Stefanie
<Stefanie.Tafelmeier at zae-bayern.de> wrote:
>
> Dear all,
>
> We are facing an issue with the CUDA toolkit.
> We tried several combinations of gromacs versions and CUDA Toolkits. No Toolkit older than 9.2 was possible to try as there are no driver for nvidia available for a Quadro P6000.
> Gromacs

Install the latest 410.xx drivers and it will work; the NVIDIA driver
download website (https://www.nvidia.com/Download/index.aspx)
recommends 410.93.

Here's a system with CUDA 10-compatible driver running o a system with
a P6000: https://termbin.com/ofzo

> CUDA
>
> Error message
>
> 2019
>
> 10.0
>
> gmx mdrun:
> Assertion failed:
> Condition: stat == cudaSuccess
> Asynchronous H2D copy failed
>
> 2019
>
> 9.2
>
> gmx mdrun:
> Assertion failed:
> Condition: stat == cudaSuccess
> Asynchronous H2D copy failed
>
> 2018.5
>
> 9.2
>
> gmx mdrun: Fatal error:
> HtoD cudaMemcpyAsync failed: invalid argument

Can we get some more details on these, please? complete log files
would be a good start.

> 5.1.5
>
> 9.2
>
> Installation make: nvcc fatal   : Unsupported gpu architecture 'compute_20'*
>
> 2016.2
>
> 9.2
>
> Installation make: nvcc fatal   : Unsupported gpu architecture 'compute_20'*
>
>
> *We also tried to set the target CUDA architectures as described in the installation guide (manual.gromacs.org/documentation/2019/install-guide/index.html). Unfortunately it didn't work.

What does it mean that it didn't work? Can you share the command you
used and what exactly did not work?

For the P6000 which is a "compute capability 6.1" device (for anyone
who needs to look it up, go here:
https://developer.nvidia.com/cuda-gpus), you should set
cmake ../ -DGMX_CUDA_TARGET_SM="61"

--
Szilárd

> Performing simulations on CPU only always works, yet of cause are more slowly than they could be with additionally using the GPU.
> The issue #2761 (https://redmine.gromacs.org/issues/2762) seems similar to our problem.
> Even though this issue is still open, we wanted to ask if you can give us any information about how to solve this problem?
>
> Many thanks in advance.
> Best regards,
> Stefanie Tafelmeier
>
>
> Further details if necessary:
> The workstation:
> 2 x Xeon Gold 6152 @ 3,7Ghz (22 K, 44Th, AVX512)
> Nvidia Quadro P6000 with 3840 Cuda-Cores
>
> The simulations system:
> Long chain alkanes (previously used with gromacs 5.1.5 and CUDA 7.5 - worked perfectly)
>
>
>
>
> ZAE Bayern
> Stefanie Tafelmeier
> Bereich Energiespeicherung/Division Energy Storage
> Thermische Energiespeicher/Thermal Energy Storage
> Walther-Meißner-Str. 6
> 85748 Garching
>
> Tel.: +49 89 329442-75
> Fax: +49 89 329442-12
> Stefanie.tafelmeier at zae-bayern.de<mailto:Stefanie.tafelmeier at zae-bayern.de>
> http://www.zae-bayern.de<http://www.zae-bayern.de/>
>
>
> ZAE Bayern - Bayerisches Zentrum für Angewandte Energieforschung e. V.
> Vorstand/Board:
> Prof. Dr. Hartmut Spliethoff (Vorsitzender/Chairman),
> Prof. Dr. Vladimir Dyakonov
> Sitz/Registered Office: Würzburg
> Registergericht/Register Court: Amtsgericht Würzburg
> Registernummer/Register Number: VR 1386
>
> Sämtliche Willenserklärungen, z. B. Angebote, Aufträge, Anträge und Verträge, sind für das ZAE Bayern nur in schriftlicher und ordnungsgemäß unterschriebener Form rechtsverbindlich. Diese E-Mail ist ausschließlich zur Nutzung durch den/die vorgenannten Empfänger bestimmt. Jegliche unbefugte Offenbarung, Nutzung oder Verbreitung, sei es insgesamt oder teilweise, ist untersagt. Sollten Sie diese E-Mail irrtümlich erhalten haben, benachrichtigen Sie bitte unverzüglich den Absender und löschen Sie diese E-Mail.
>
> Any declarations of intent, such as quotations, orders, applications and contracts, are legally binding for ZAE Bayern only if expressed in a written and duly signed form. This e-mail is intended solely for use by the recipient(s) named above. Any unauthorised disclosure, use or dissemination, whether in whole or in part, is prohibited. If you have received this e-mail in error, please notify the sender immediately and delete this e-mail.
>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.