[CP2K-user] [CP2K:20381] Re: Compiling CP2K with GPU support doesn't utilize GPU

[Ray Schireman]

Also utilized the binary in local_cuda, still have the same issue

On Sunday, June 23, 2024 at 5:31:18 PM UTC-5 Ray Schireman wrote:

> Hi all,
>
> I compiled cp2k on a Slurm compute node with a V100 with the following 
> command:
>
> ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=V100 
> --with-openmpi=install
>
> No errors were reported, but when I go to run a benchmark (on the same 
> node), the GPU is not being utilized. Here's the command I used:
>
> mpirun -np 1 ../../exe/local/cp2k.popt -i H2O-2048.inp
>
> In fact, the calculation results in an error after a few seconds:
> Extrapolation method: initial_guess
> [dg-gpunode04:20950:0:20950] Caught signal 11 (Segmentation fault: address 
> not mapped to object at address 0x2b551b96b000)
> ==== backtrace (tid:  20950) ====
> =================================
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
> #0  0x2b46c0edf62f in ???
> #1  0x2b46c08a40a7 in ???
>
> I'm not really sure what's going on, my CPU version works just fine 
> (besides poor performance on multiple nodes). I would appreciate any 
> feedback.
>
> Thank you for your time,
> Ray
>
>
>

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