[CP2K-user] [CP2K:20282] Re: Running cp2k on GPU

[Johann Pototschnig]

Can you provide the local_cuda.psmp  file which you find in the arch folder?

On Thursday, June 6, 2024 at 9:10:38 PM UTC+2 Hemanth Haridas wrote:

> I am trying to run CP2K on a linux cluster with GPU support. I have 
> successfully complied the code with CUDA support. But the utilization of 
> GPU is zero, even though the program is running , meaning that the code is 
> running on cpu cores.
>
> This is the script that I am using to run cp2k 
>
> #!/bin/bash
>
> #SBATCH --job-name=LiCl                 ### Job Name
>
> #SBATCH --output=cp2k.out               ### File in which to store job 
> output
>
> #SBATCH --error=cp2k.err                ### File in which to store job 
> error messages
>
> #SBATCH --time=3-00:00:00               ### Wall clock time limit in 
> Days-HH:MM:SS              
>
> #SBATCH --ntasks=64
>
> #SBATCH --gres=gpu:1
>
> #SBATCH --cpus-per-task=1
>
>
> module load gcc cuda/11.8.0 openmpi/4.1.6-gpu intel-oneapi-mkl/2022.0.2
>
>
> source /cp2k_plumed_gpu/cp2k-2024.1/tools/toolchain/install/setup
>
>
> export* OMP_NUM_THREADS=*$SLURM_NTASKS
>
>
> /cp2k_plumed_gpu/cp2k-2024.1/exe/local_cuda/cp2k.psmp -i colvars.inp -o 
> colvars.out
>
>
> Are there any additional flags that I need to use to run the code on GPUs?
>

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