[CP2K-user] [CP2K:16372] Problems Running NEB

[Fabian Ducry]

Hi,

Cp2k runs out of memory (srun: error: s05r2b48: task 1: Out Of Memory). 
You have to increase the memory that is available to cp2k. The easiest 
way is to reduce the number of mpi ranks per node until the error 
disappears.

Cheers,

Fabian

On 14.12.2021 07:42, ASSIDUO Network wrote:
> Hi there, I am trying to use the following input file (attached) to 
> run a NEB Band calculation, but I am not getting the positions 
> outputted, on top of that, I am getting the following error. I would 
> appreciate any help to resolve this issue.
>
> remove mkl/2017.4 (LD_LIBRARY_PATH)
> remove impi/2017.4 (PATH, MANPATH, LD_LIBRARY_PATH)
> load mkl/2018.4 (LD_LIBRARY_PATH)
> load impi/2018.4 (PATH, MANPATH, LD_LIBRARY_PATH)
> Set INTEL compilers as MPI wrappers backend
> load boost/1.71.0 (LD_LIBRARY_PATH, LIBRARY_PATH, C_INCLUDE_PATH,
> CPLUS_INCLUDE_PATH, BOOST_ROOT)
> load LIBINT/2.6.0 (LD_LIBRARY_PATH, LIBRARY_PATH, C_INCLUDE_PATH,
> CPLUS_INCLUDE_PATH)
> load cp2k/7.1 (PATH, LD_LIBRARY_PATH)
> slurmstepd: error: Detected 2 oom-kill event(s) in step 19115868.0 cgroup.
> srun: error: s05r2b48: task 1: Out Of Memory
> srun: Terminating job step 19115868.0
> slurmstepd: error: *** STEP 19115868.0 ON s05r2b43 CANCELLED AT 
> 2021-12-13T11:26:50 ***
> slurmstepd: error: Detected 6 oom-kill event(s) in step 19115868.0 cgroup.
> [mpiexec at s05r2b43] control_cb (../../pm/pmiserv/pmiserv_cb.c:863): 
> connection to proxy 0 at host s05r2b43 failed
> [mpiexec at s05r2b43] HYDT_dmxu_poll_wait_for_event 
> (../../tools/demux/demux_poll.c:76): callback returned error status
> [mpiexec at s05r2b43] HYD_pmci_wait_for_completion 
> (../../pm/pmiserv/pmiserv_pmci.c:520): error waiting for event
> [mpiexec at s05r2b43] main (../../ui/mpich/mpiexec.c:1157): process 
> manager error waiting for completion
>
> real    4m9.730s
> user    0m0.026s
> sys     0m0.055s
> slurmstepd: error: Detected 6 oom-kill event(s) in step 19115868.batch 
> cgroup.
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