[gmx-users] more than 2 step*.pdb files?
gmx3 at hotmail.com
Wed Jun 4 16:31:01 CEST 2003
>OK, that also fits with my observation that for several of the
>files, coordinates are 0. But then how can there be files from three
>(or more, for Aldo's system) different time steps? Is that because not
>all CPU's decide at the same time that a crash is in progress (i.e.
>they each decide for themselves, and may 'disagree')?
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.
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