[gmx-users] Two ligands - One CPU ?

Julian julimoxx at gmail.com
Tue Feb 21 10:41:06 CET 2017

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.

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