[CP2K-user] [CP2K:16374] Problems Running NEB

[Lenard Carroll]

Thanks, I will try this out.

On Tue, Dec 14, 2021 at 8:59 AM Fabian Ducry <fabianducry at gmail.com> wrote:

> 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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