[gmx-users] 5.1.2 doesn't support GTX1080?

[Albert]

Hello Mark,

Thanks a lot for the suggestions.

I downloaded the latest driver from Nvidia website and reinstall it 
again in my Linux OS. However, when I run command line:

 >nvidia-smi

it failed with messages:

Failed to initialize NVML: Insufficient Permissions

it can only be executed by root user.....

Meanwhile, I also noticed that my GPU for Gromacs job can only be evoked 
by root user. Otherwise, Gromacs can only be performed by pure CPU.

Do you have any other suggestion?

Thanks again.


On 07/18/2016 05:03 PM, Mark Abraham wrote:
> Hi,
>
> The hardware is backwards-compatible, so GROMACS works fine. I imagine you
> might need updated drivers to actually let GROMACS+CUDA talk to the
> hardware, e.g. 367.35 is out. You should also try to run e.g. the CUDA
> sample programs to verify things are working before you try to get
> third-party software like GROMACS working.
>
> Mark
>
> On Mon, Jul 18, 2016 at 4:22 PM Albert <mailmd2011 at gmail.com> wrote:
>
>> Hello:
>>
>> I've installed cuda-8.0 in my Linux OS. Then I compiled Gromacs-5.1.2
>> with GPU support without any errors. However, when I submit Gromacs job,
>> it always failed with messages:
>>
>>
>> NOTE: Error occurred during GPU detection:
>>         unknown error
>>         Can not use GPU acceleration, will fall back to CPU kernels.
>> Running on 1 node with total 10 cores, 20 logical cores, 0 compatible GPUs
>> Hardware detected on host cudaB (the node of MPI rank 0):
>>     CPU info:
>>       Vendor: GenuineIntel
>>       Brand:  Intel(R) Xeon(R) CPU E5-2690 v2 @ 3.00GHz
>>       SIMD instructions most likely to fit this hardware: AVX_256
>>       SIMD instructions selected at GROMACS compile time: AVX_256
>>
>>
>> I could run nvidia-smi without any problem:
>>
>>
>> +-----------------------------------------------------------------------------+
>> | NVIDIA-SMI 367.27                 Driver Version:
>> 367.27                    |
>>
>> |-------------------------------+----------------------+----------------------+
>> | 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 GTX 1080    Off  | 0000:01:00.0      On
>> |                  N/A |
>> | 27%   39C    P8     6W / 180W |     68MiB /  8106MiB | 1%      Default |
>>
>> +-------------------------------+----------------------+----------------------+
>>
>>
>> +-----------------------------------------------------------------------------+
>> | Processes: GPU Memory |
>> |  GPU       PID  Type  Process name Usage      |
>>
>> |=============================================================================|
>> |    0      2131    G /usr/bin/X
>> 29MiB |
>> |    0      2156    G /usr/bin/sddm-greeter
>> 36MiB |
>>
>> +-----------------------------------------------------------------------------+
>>
>>
>> Does anybody have any suggestions?
>>
>> Thanks a lot
>>
>> Albert
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