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

[Tafelmeier, Stefanie]

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>
http://www.zae-bayern.de<http://www.zae-bayern.de/>


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