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.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 23 2023 - 07:30:03 PDT
