[gmx-users] Triggering generic kernel causes LINCS warnings

Berk Hess gmx3 at hotmail.com
Tue Jan 12 12:57:03 CET 2010


This is a bug which I fixed in 4.0.7 (but somehow it is missing from the revision list).


> Date: Tue, 12 Jan 2010 12:11:23 +0100
> From: pvanthof at xs4all.nl
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Triggering generic kernel causes LINCS warnings
> Hello,
> I'm trying to simulate a water box with protein and drug. Having set up
> the simulation, starting mdrun causes no problems on its own. However,
> after setting the GMX_NB_GENERIC environment variable and restarting the
> simulation, it crashes at step 20 with too many LINCS warnings. Disabeling
> the environment variable makes mdrun run normal again.
> Where is this different behavior coming from and is this solvable?
> Using Gromacs 4.0.5. Attached the screen output and the log file.
> Thanks in advance,
> Pieter van 't Hof
> Graduate student Utrecht University
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