Problems Running NEB

[ASSIDUO Network]

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@s05r2b43] control_cb (../../pm/pmiserv/pmiserv_cb.c:863): connection to proxy 0 at host s05r2b43 failed
[mpiexec@s05r2b43] HYDT_dmxu_poll_wait_for_event (../../tools/demux/demux_poll.c:76): callback returned error status
[mpiexec@s05r2b43] HYD_pmci_wait_for_completion (../../pm/pmiserv/pmiserv_pmci.c:520): error waiting for event
[mpiexec@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.

[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

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[Lenard Carroll]

Thanks, I will try this out.

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