# Bug report

**URL:** <https://gromacs.bioexcel.eu/t/bug-report/3863>\
**Category:** User discussions\
**Created:** [March 18, 2022, 4:01pm UTC](https://gromacs.bioexcel.eu/t/bug-report/3863 "2022-03-18T16:01:47Z")\
**Posts on this page:** 4\
**Page:** 1

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**Author:** ![WillPPK](https://avatars.discourse-cdn.com/v4/letter/w/3bc359/32.png) [@WillPPK](https://gromacs.bioexcel.eu/u/WillPPK)\
**Post date:** [March 18, 2022, 4:01pm UTC](https://gromacs.bioexcel.eu/t/bug-report/3863/1 "2022-03-18T16:01:47Z")

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GROMACS version: 2021 - MODIFIED  
GROMACS modification: Yes - note as modified on LUMI

I have got this error on gromacs - it said it is a bug - any suggestion?

```auto
starting mdrun 'Title'
500000000000 steps, 1000000000.0 ps (continuing from step 69799500, 139599.0 ps).
step 69799500
-------------------------------------------------------
Program: gmx mdrun, version 2021-MODIFIED
MPI rank: 0 (out of 640)

Standard library logic error (bug):
(exception type: St12out_of_range)
basic_string::erase: __pos (which is 18446744073709551615) > this->size()
(which is 1024)

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
MPICH Notice [Rank 0] [job id 929543.0] [Fri Mar 18 17:47:34 2022] [nid001458] - Abort(1) (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
srun: error: nid001458: task 0: Exited with exit code 255
srun: launch/slurm: _step_signal: Terminating StepId=929543.0
slurmstepd: error: ***STEP 929543.0 ON nid001458 CANCELLED AT 2022-03-18T17:47:34***

```

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<div class="post-metadata">

**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\
**Post date:** [March 19, 2022, 8:51am UTC](https://gromacs.bioexcel.eu/t/bug-report/3863/2 "2022-03-19T08:51:03Z")

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Hello,

this is an internal libc library error, likely due to some integer value overflowing and causing trouble.

Can you share the TPR and checkpoint file so I can try to reproduce this? This of course shouldn’t happen during a normal run.

Cheers

Paul

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<div class="post-metadata">

**Author:** ![WillPPK](https://avatars.discourse-cdn.com/v4/letter/w/3bc359/32.png) [@WillPPK](https://gromacs.bioexcel.eu/u/WillPPK)\
**Post date:** [March 19, 2022, 3:47pm UTC](https://gromacs.bioexcel.eu/t/bug-report/3863/3 "2022-03-19T15:47:58Z")

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Hi Paul,

I just literally copy the file from LUMI and put it on Dardel and run it there and it works perfectly fine.

I guess this is not the gromacs issue but cluster issue? Should I just let them know?

Best

Will

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<div class="post-metadata">

**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\
**Post date:** [March 19, 2022, 4:00pm UTC](https://gromacs.bioexcel.eu/t/bug-report/3863/4 "2022-03-19T16:00:59Z")

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Hello Will,

did you use same slurm settings, number of ranks and so on? Then it might be an issue with the LUMI version. Otherwise I would first try to fully reproduce it to make sure we are not doing something bad during restarts.

Cheers

Paul