# CP2K mdrun abort

**URL:** <https://gromacs.bioexcel.eu/t/cp2k-mdrun-abort/9101>\
**Category:** User discussions\
**Tags:** mdrun, qm-mm, simulation-setup\
**Created:** [May 7, 2024, 8:25pm UTC](https://gromacs.bioexcel.eu/t/cp2k-mdrun-abort/9101 "2024-05-07T20:25:16Z")\
**Posts on this page:** 1\
**Page:** 1

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**Author:** ![Noob](https://avatars.discourse-cdn.com/v4/letter/n/5e9695/32.png) [@Noob](https://gromacs.bioexcel.eu/u/Noob)\
**Post date:** [May 7, 2024, 8:25pm UTC](https://gromacs.bioexcel.eu/t/cp2k-mdrun-abort/9101/1 "2024-05-07T20:25:16Z")

</div>

GROMACS version:2023  
GROMACS modification: No  
I have been trying to use cp2k version 2023.2 to run an EM when I try to run the EM it tells me aborted

```auto
gmx_d mdrun -v -deffnm em -ntmpi 1

Back Off! I just backed up em.log to ./#em.log.7#
Reading file em.tpr, VERSION 2023 (double precision)
Using 1 MPI thread
Using 24 OpenMP threads

Back Off! I just backed up em.trr to ./#em.trr.7#

Back Off! I just backed up em.edr to ./#em.edr.7#

Steepest Descents:
   Tolerance (Fmax) = 1.00000e+03
   Number of steps = 50000
Aborted

```

I tried running it with MPI and without MPI and nothing works, with MPI I get the fancy MPI abort text

```auto
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

```

Tried with double precision and without it, no difference. Is it a problem with the gromacs version and cp2k version? Because their were not errors when I compiled them both.