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

Tafelmeier, Stefanie Stefanie.Tafelmeier at zae-bayern.de
Wed Jan 30 17:21:16 CET 2019

Please excuse, the tables didn't work, I hope this is better:

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  +  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

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.

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>

ZAE Bayern - Bayerisches Zentrum für Angewandte Energieforschung e. V.
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.

More information about the gromacs.org_gmx-users mailing list