Possible bug in GMX 2018 + hrex

[GiovanniBussi]

It looks like there might be a bug in GMX 2018 patch with hrex. It was reported on the mailing list and should be investigated.

[carlocamilloni]

I haven't tried to reproduce the bug, but I double checked the flags used to determine the force calculation and there is no difference between GMX2016 and GMX2018

[GiovanniBussi]

I have seen something similar in the past, but it never happened again once I reinstalled gromacs. I close this for now.

[GiovanniBussi]

I guess this issue is the same that has been reported here.

Actually there appear to be a solution suggested in that thread! I think we should either:

• Force deactivation of dynamic load balancing when using -hrex
• Add in the hrex documentation that one should disable dynamic load balancing

Perhaps the second choice is better since there are many cases where crashes do not show up, I guess results are still correct (hopefully!), and I suspect that disabling dynamic load balancing would just slow down the simulation.

[GiovanniBussi]

@carlocamilloni do you think it is ok to just fix the documentation?

[carlocamilloni]

I think it is the easiest option, we could also add a message in the preparation scripts

…

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Il giorno 8 gen 2020, alle ore 10:56, Giovanni ***@***.***> ha scritto:  @carlocamilloni do you think it is ok to just fix the documentation? — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub, or unsubscribe.

[GiovanniBussi]

NOTE: this was closed as documentation only