[BUG] oxDNA can not run on GPU

lorenzo-rovigatti / oxDNA

A new version of the code to simulate the oxDNA/oxRNA models, now equipped with Python bindings

https://dna.physics.ox.ac.uk/

GNU General Public License v3.0

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[BUG] oxDNA can not run on GPU #86

Closed TruongChien closed 6 months ago

TruongChien commented 6 months ago

Describe the bug I try to simulate DNA structure with oxDNA, it can work well with CPU But, it's fail when running on GPU ERROR message: "The selected device is not available for computation"

error_oxdna_GPU

Desktop (please complete the following information):

OS: Linux
oxDNA Version 3.6.0
cmake/make/compiler versions: 3.16.3/4.2.1
GPU: RTX A6000

Could you please help me to check what is the potential issues! Thank you very much for your support! Best regards,

lorenzo-rovigatti commented 6 months ago

Hi! Do you have a single CUDA device? Can you post the output of the nvidia-smi command?

TruongChien commented 6 months ago

Hi, Thank you very much for prompt reply! After many tries, I figured out the problem was related to my gcc version, which was too old. After updating to the latest version it seems to be compatible with the latest version of oxDNA. Also, -DCUDA_COMMON_ARCH=OFF got my oxDNA working properly again. Honestly, oxDNA works very effectively and stably! Thank you very much for your works and I'm really looking forward to oxDNA's next updates.