[gmx-users] problem of MD simulation

[Albert]

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