(GPU detection failed) while runnig NVT command on Gromax (CUDA Enabled)

User discussions
1

Hello friends followings are my system and gromacs config., Problem is that although my Gromax is CUDA enabled but still while running NVT command system failed to detect GPU. Please provide any suggestion on this.
GROMACS version: 2023.4
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support: CUDA
NB cluster size: 8
SIMD instructions: AVX2_256
CPU FFT library: fftw-3.3.8-sse2-avx
GPU FFT library: cuFFT
Multi-GPU FFT: none
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled

Problem :

CUDA driver: 12.30
CUDA runtime: 12.30

Running on 1 node with total 1 cores, 16 processing units (GPU detection failed)
Hardware detected on host DESKTOP-EQ55Q8H:
CPU info:
Vendor: AMD
Brand: AMD Ryzen 7 5800X 8-Core Processor
Family: 25 Model: 33 Stepping: 2

And after this system using CPU and taking so much time for MD simulations .
please help me with this .

2

can you verify what compute capability is gromacs compiled with, as well as post the nvidia-smi details, tnx!

3

Hi, Thank you for your reply. But as i am not getting sol. so i install ubuntu as a root system and now installing gromax again.

But I encountered a problem again, Every time i used to install gromax as a GPU cuda enables, It shows me error that my GCC version is higher that 12 and unable to install it.
Can you help me with this.
I tried completely uninstalling GCC and G++ but with it nvidia toolkit also get removed, also If i reinstall CUDA software it gain automatically download GCC version 12.04,. Please hellp me with this

4

What if you downgrade to ubuntu 22.04?

5

Thanks for the reply.
I successfully runned the gromax with cuda enabled. But still while running nvt command I am getting the error in nvt.log file as my GPU detection failed.
I have Nvidia rtx 4060ti graphic card with 8 core. But still it is using my CPU for processing.