Cannot run short-ranged nonbonded interactions on a GPU because no GPU

User discussions
1

GROMACS version:2020.4

i was running gromacs with gpu on … but after some times … it stopped working and gave me in log file

For optimal performance with a GPU nstlist (now 10) should be larger.
The optimum depends on your CPU and GPU resources.
You might want to try several nstlist values.
Can not increase nstlist because an NVE ensemble is used

Program: gmx mdrun, version 2020.4
Source file: src/gromacs/taskassignment/findallgputasks.cpp (line 86)

Fatal error:
Cannot run short-ranged nonbonded interactions on a GPU because no GPU is
detected.

and when i run nvidia-smi
i got

No devices were found

altough i got in log

MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: CUDA
SIMD instructions: NONE
FFT library: fftw-3.3.8
RDTSCP usage: disabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled

i’ve nvidia rtx 2060 with cuda 11.1

2

If your devices are not found by nvidia-smi it means your device driver is broken and you need to address that before you can use the GPU with GROMACS. Consider reinstalling the driver using whichever method you used originally (or uninstall first before installing using a new method, e.g. binary blob from the NVIDIA website or distribution packages).

3

thanks for replying … but this command was working well before running the code … So what is the reason for not reading or detecting it ?

really . Appercitaing you help … thanks

4

I can’t tell you why did your driver installation break, there could be many reasons (e.g. you installed system updates and the kernel DKMS kernel module did not get recompiled).

As I suggested before, try reinstalling the NVIDIA driver.

1 Like
5

thanks it’s done