[gmx-users] tpbconv restart crashing on 3.3.1

[David van der Spoel]

Alan Dodd wrote:
> Hello all,
> A recent simulation has been running on a cluster for a couple of weeks.  5.something-ns in it crashed due to a hardware glitch.  All perfectly understandable so far.
> The strange thing is, using tpbconv now results in a .tpr that crashes in the first step due to massive LINCS errors.  Even if you use the option -time to take the simulation way back, to say 0.5ns when it ought to still be fine, it still crashes.  Other simulations on the same hardware+software are running fine, other restarts from other jobs crashing at the same time have worked fine, so it doesn't look like a bug.  Any suggestions as to why LINCS errors could suddenly now prevent the simulation from running *any* of the steps that it previously ran just fine?  I just want a hint as to what we could have missed, really.
> 
> Alan Dodd
> UoB
Did you give tpbconv the energy file as well?

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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