CP2K on LUMI-G GPU

[Aishwarya Sudhama]

Dear CP2K community,

I am interested to run CP2K using GPU support on LUMI-G HPC.

I encounter a problem while running DFTMD, where the program terminates after approximately 1000 MD steps. Even if I restart the simulation again, ignoring this message, it crashes at another 1000 MD steps, indicating there is some issue with memory processing. 

The std error file complains as follows:

ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379

Program received signal SIGABRT: Process abort signal.

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continues with more error statements. I have attached the std error and other files for reference.

I don't have much experience with running applications on GPUs. So any help regarding this error will be highly appreciated.

Thanks,

Regards,

Aishwarya Sudhama