RTX 5070 Not Utilized

User discussions
1

GROMACS version: 2024.2
GROMACS modification: No

I’ve recently built a new workstation running Linux Mint 22.1 based around an RTX 5070 card. I’ve installed the Nvidia 570.133.07 open source drivers through the Ubuntu driver ppa. GROMACS 2024.2 was compiled using gcc-10, g++ -10, and CUDA 12.8 from the package manager. I’ve done this compilation multiple times on different machines using an RTX 3060 and RTX 4070 Ti Super with no issues. I’ve also updated to the kernel 6.11.0-24, the latest supported by Linux Mint 22.1.

When I try to run with the RTX 5070, mdrun detects that there’s a GPU but thinks the card is non-functional:

Running on 1 node with total 6 cores, 12 processing units, 0 compatible GPUs
Hardware detected on host aigis:
  CPU info:
    Vendor: AMD
    Brand:  AMD Ryzen 5 7600X 6-Core Processor             
    Family: 25   Model: 97   Stepping: 2
    Features: aes amd apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512bf16 avx512secondFMA clfsh cmov cx8 cx16 
f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 
sse4.2 ssse3
  Hardware topology: Basic
    Packages, cores, and logical processors:
    [indices refer to OS logical processors]
      Package  0: [   0   6] [   1   7] [   2   8] [   3   9] [   4  10] [   5  11]
    CPU limit set by OS: -1   Recommended max number of threads: 12
  GPU info:
    Number of GPUs detected: 1
    #0: N/A, stat: non-functional

Simulations will run, but will only utilize the CPU. Is this a known issue with the RTX 50XX series? It seems like nvidia-smi has no issues finding the card:

+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 570.133.07             Driver Version: 570.133.07     CUDA Version: 12.8     |
|-----------------------------------------+------------------------+----------------------+
| GPU  Name                 Persistence-M | Bus-Id          Disp.A | Volatile Uncorr. ECC |
| Fan  Temp   Perf          Pwr:Usage/Cap |           Memory-Usage | GPU-Util  Compute M. |
|                                         |                        |               MIG M. |
|=========================================+========================+======================|
|   0  NVIDIA GeForce RTX 5070        Off |   00000000:01:00.0  On |                  N/A |
|  0%   32C    P8              5W /  250W |     555MiB /  12227MiB |      5%      Default |
|                                         |                        |                  N/A |
+-----------------------------------------+------------------------+----------------------+
                                                                                         
+-----------------------------------------------------------------------------------------+
| Processes:                                                                              |
|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
|        ID   ID                                                               Usage      |
|=========================================================================================|
|    0   N/A  N/A            1226      G   /usr/lib/xorg/Xorg                      161MiB |
|    0   N/A  N/A            1671      G   cinnamon                                 27MiB |
|    0   N/A  N/A            3125      G   /usr/lib/firefox/firefox                142MiB |
|    0   N/A  N/A            5941      C   /usr/local/gromacs/bin/gmx              160MiB |
+-----------------------------------------------------------------------------------------+
2

GROMACS finds the GPUs, but says that it is non functional.

A Blackwell GPU anyhow will not run with the currently available GROMACS 2024 versions. You need GROMACS 2025.

3

Thank you.

I was able to compile GROMACS 2025.1 with CUDA 12.8 and the RTX 5070 is utilized.