[AMBER] AMBER18 pmemd.cuda installation on NVIDIA 3080

From: Daniel Hall via AMBER <amber.ambermd.org>
Date: Thu, 23 Mar 2023 14:16:09 +0000

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 - 07:30:03 PDT
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