Running GPU without generating output data

GROMACS version: 2020.3
GROMACS modification: No
Dear users!
I run the gromacs with GPU using OpenCl with the following command:
gmx mdrun -v -nice 0 -deffnm dinamica2

The dynamics start without any error, but this does not generate data in the output files (.edr and .xtc).
Some lines of the .log output:
Running on 1 node with total 12 cores, 24 logical cores, 1 compatible GPU
Hardware detected:
CPU info:
Vendor: AMD
Brand: AMD Ryzen 9 3900X 12-Core Processor
Family: 23 Model: 113 Stepping: 0
Reading file dinamica2.tpr, VERSION 2020.3 (single precision)
Changing nstlist from 10 to 100, rlist from 1 to 1.14

1 GPU selected for this run.
Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node:
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
Using 1 MPI thread

Non-default thread affinity set, disabling internal thread affinity

Using 24 OpenMP threads

WARNING: This run will generate roughly 2470 Mb of data

starting mdrun ‘Protein’
75000000 steps, 150000.0 ps."

After this stage, nothing occurs and when I typed “top”, it is possible to see that gmx does not work.
Can you help?

Best regards,
Osmair V. Oliveira

What GPU are you using? Please post t he full log file.

Thank you for your reply. The log file is attached. (14.7 KB)

Thanks. Looks like you have an AMD RX5700 GPU. I have no experience with this card nor have I encountered the issue you report.

What is the software stack you use? If you are not using the latest ROCm, you should try to upgrade and see if the issue is still present.

Thank you again. I am not using ROCm, I will install and test.
For instance, in log file I see now that the OpenCL version is 2.2, but my GPU detect OpenCL 2.0.
“Number of GPUs detected: 1
#0: name: gfx1010, vendor: Advanced Micro Devices, Inc., device version: OpenCL 2.0 AMD-APP (3110.6), stat: compatible”

I will update my software and I will install the missing…

The OpenCL 2.0 AMD-APP suggests that you are probably using AMDGPU-PRO. Try installing the latest ROCm (make sure to uninstall the current divers/OpenCL stack first).

sorry for the off-topic but I cannot post and two of my posts are still hidden.
@pszilard, I am writing your here cause I am not able to reach you out differently.
Thanks in advance