[gmx-users] problem of MD simulation

[Mark Abraham]

Hi,

Look at the log file, mdrun already reported what it was able to detect.
For example, if it can't link to the driver at run time then that's where
to investigate.

Mark

On Fri., 13 Dec. 2019, 13:18 Albert, <mailmd2011 at gmail.com> wrote:

> Hello,
>
> I have compiled my Gromacs 2019v3 with the following command line in a
> GPU workstation:
>
> env CC=mpicc CXX=mpicxx F77=mpif90 FC=mpif90 LDF90=mpif90 cmake ..
> -DCMAKE_INSTALL_PREFIX=/soft/gromacs/2019v3-intel -DGMX_MPI=ON
> -DGMX_GPU=ON -DGMX_PREFER_STATIC_LIBS=O
>
> I try to run my MD with command line:
>
> mpirun gmx_mpi -s 7.tpr -reseed 2019 -v -g md.log -gpu_id 0
>
> but it always failed with messages:
>
> -------------------------------------------------------
> Program:     gmx mdrun, version 2019.3
> Source file: src/gromacs/mdrun/runner.cpp (line 531)
>
> Fatal error:
> You limited the set of compatible GPUs to a set that included ID #0, but
> that
> ID is not for a compatible GPU. List only compatible GPUs.
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> I used command line: nvidia-smi to check my GPU, it looks normal:
>
>
> +-----------------------------------------------------------------------------+
> | NVIDIA-SMI 440.31       Driver Version: 440.31       CUDA Version:
> 10.2     |
>
> |-------------------------------+----------------------+----------------------+
> | GPU  Name        Persistence-M| Bus-Id        Disp.A | Volatile
> Uncorr. ECC |
> | Fan  Temp  Perf  Pwr:Usage/Cap|         Memory-Usage | GPU-Util
> Compute M. |
>
> |===============================+======================+======================|
> |   0  GeForce RTX 208...  Off  | 00000000:1B:00.0 Off
> |                  N/A |
> | 27%   38C    P0    43W / 250W |      0MiB / 11019MiB | 0%      Default |
>
> +-------------------------------+----------------------+----------------------+
> |   1  GeForce RTX 208...  Off  | 00000000:1C:00.0 Off
> |                  N/A |
> | 26%   37C    P0    59W / 250W |      0MiB / 11019MiB | 0%      Default |
>
> +-------------------------------+----------------------+----------------------+
>
> +-----------------------------------------------------------------------------+
> | Processes: GPU Memory |
> |  GPU       PID   Type   Process name Usage      |
>
> |=============================================================================|
> |  No running processes
> found                                                 |
>
> +-----------------------------------------------------------------------------+
>
> thanks a lot
>
> --
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