[gmx-users] Triggering generic kernel causes LINCS warnings

[Pieter van 't Hof]

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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