[gmx-users] more than 2 step*.pdb files?
spoel at xray.bmc.uu.se
Fri Jun 6 09:20:02 CEST 2003
On Fri, 2003-06-06 at 09:13, Anton Feenstra wrote:
> Berk Hess wrote:
> > I thought that was not possible, but I see now that some time ago
> > David changed the code to pass the error status form the constraint
> > routines and removed the fatal_error in the LINCS code.
> > A call to fatal_error should now be added at a higher level in the code,
> > as such a simulation is probably not reliable anymore.
> To get that straight: does this mean that there is a chance that a simulation
> keeps on running, when it should actually have crashed? But, that in that case
> there are also (many) step*.pdb files written?
no I don't think so, since it will die on the communication in the next
step. Maybe it's time to make a new todo list... We do want killing of
simulations to be coordinated at the highest level (even if shake
fails), so it should be fixed there (md.c / mdrun.c).
Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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://xray.bmc.uu.se/~spoel
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