No reference data for first slab (n=-2147483648) while using enforced rotation

User discussions
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1

GROMACS version:2021.5
GROMACS modification: Yes - patched with plumed-2.8.0

Dear All,

I am running a metadynamics simulation with plumed, whilst using enforced rotation to stop my molecule from rotating. After around 150ns run, I am getting a no reference data for first slab (n=-2146483647) error that stops my simulation from being able to continue. This seems like some sort of floating point error, but I am unsure what causes it (and whether plumed may be causing issues)

Any help would be very appreciated.

2

Please post more information on the error. This number is -INT_MAX. It could be a mixup of signed and unsigned integers in the code but it is definitely a bug.

3

Thanks for helping.

I am running seven replicas with plumed with enforced rotation stopping rotation around the y and z axes. After 150 ns one of the replicas crashes and keeps crashing after trying to restart. Mdrun also outputs a “1 particles communicated to PME rank 4 are more than 2/3 times the cut-off out
of the domain decomposition cell of their charge group in dimension x.” error at the same time.

mdrun_out_error.log (19.6 KB) - mdrun output log showing the crash
prodrun.mdp (4.3 KB) - mdp file

Let me know if you need any more information.

4

Hi,

Was this issue resolved?
I’m having a similar problem with some simulations. I’m not sure of the cause or how to resolve this issue?