GROMACS version: 2020.3
GROMACS modification: No
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
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?
Osmair V. Oliveira