[gmx-users] Two ligands - One CPU ?

[Julian]

Hello James,

Thanks for the information! Here is the link
<https://drive.google.com/file/d/0B2M9aqeJrxnYLVZXLWk5NktDZGM/view?usp=sharing>

Best wishes,
Julian

On 21 February 2017 at 11:54, <jkrieger at mrc-lmb.cam.ac.uk> wrote:

> Hi Julian,
>
> You can't send attachments to this list. Please upload the log file
> somewhere and provide a link.
>
> Best wishes
> James
>
> > 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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