[gmx-users] Two ligands - One CPU ?

jkrieger at mrc-lmb.cam.ac.uk jkrieger at mrc-lmb.cam.ac.uk
Tue Feb 21 11:55:01 CET 2017

Hi Julian,

You can't send attachments to this list. Please upload the log file
somewhere and provide a link.

Best wishes

> Dear Gromacs Users,
> I have a very strange problem that I have not seen before: I am running
> three simulations of three crystal structures. It is the same protein
> bound
> to different ligands - in one case the ligand is two times present in the
> protein. All preparation steps and commands were exactly the same.
> When running the md simulation, strangely the protein with the two ligands
> is running only on one CPU while the other two simulations run on several
> CPUs. Has anybody experienced something like this before?
> I am also attaching the log file but I didn't see anything that looked
> suspicious to me.
> Thank you for your answers.
> Julian
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