Re: [AMBER] AMBER18 pmemd.cuda installation on NVIDIA 3080

From: Ross Walker via AMBER <amber.ambermd.org>
Date: Thu, 23 Mar 2023 10:22:01 -0400

Hi Daniel,

Your premise is correct - the RTX30XX series of GPUs are not compatible with Amber 18 since they were released several years after Amber 18 was. I suggest upgrading to Amber 22 which will support it. I would also recommend using CUDA 11.8 (since CUDA 10.2 is too old for the RTX3080). Make sure you have the latest NVIDIA driver as well and that nvidia-smi -a correctly identifies the 3080.

All the best
Ross

> On Mar 23, 2023, at 10:16, Daniel Hall via AMBER <amber.ambermd.org> wrote:
>
> Hello AMBER users,
>
> I am trying to utilize the NVIDIA 3080 GPU I have installed in my workstation for MD simulations. I have managed to run AMBER Serial and Parallel with use of OPENMPI version 2.1.6 with no problems but I am wanting to run pmemd.cuda with my GPU. I am using the compiler gcc 4.8.5, CUDA 10.2 and running the command
>
> ./configure -cuda -noX11 gnu
>
> When I try run
>
> make test
>
> This outputs
>
> 0 file comparisons passed
> 15 file comparisons failed
> 369 tests experienced errors
>
> I think I have set up the paths correctly
>
> CUDA_HOME=/usr/local/cuda-10.2
> AMBERHOME=/home/dhall1/amber/amber18
> export LD_LIBRARY_PATH=/usr/local/cuda-10.2/lib64:$LD_LIBRARY_PATH
>
> The current error message I get when I try and run the pmemd.cuda command is
>
> cudaMemcpyToSymbol: SetSim copy to cSim failed invalid device symbol
>
> My question is firstly, is the NVIDIA 3080 GPU compatible with AMBER18, secondly what I am doing wrong if AMBER18 is compatible with this GPU?
>
> Thank you in advance for any response.
>
> Regards,
> Dan.
>
>
>
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Received on Thu Mar 23 2023 - 07:30:04 PDT
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