[gmx-users] Triggering generic kernel causes LINCS warnings

[Berk Hess]

Hi,

My answer was nonsense. The fix I saw was from 2008, not 2009.

With water you need GMX_NO_SOLV_OPT together with GMX_NB_GENERIC.

Berk

> Date: Tue, 12 Jan 2010 13:26:22 +0100
> Subject: RE: [gmx-users] Triggering generic kernel causes LINCS warnings
> From: pvanthof at xs4all.nl
> To: gmx-users at gromacs.org
> 
> 
> Hi Berk,
> 
> Thanks for your quick answer. Are the modifications done only in
> nb_generic.c, so I could 'patch' my altered version of 4.0.5?
> 
> Pieter
> 
> >
> > Hi,
> >
> > This is a bug which I fixed in 4.0.7 (but somehow it is missing from the
> > revision list).
> >
> > Berk
> >
> >> 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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