Hi Ross,
Ross Walker wrote:
> Hi Ben,
>
> I think this would be useful and should probably be done in the same way a
> negative ntwr works write now. E.g sequentially numbered restart files every
> abs(ntwr) steps. It should be fairly simple to do I think. Just find where
> the minimization writes a restart file at the end and have it call an
> equivalent routine after the coordinates have been updated in runmin based
> on the value of ntwr with the filename based on whether ntwr is positive or
> negative.
>
OK, I've done that, more or less, and have just uploaded the changes to
the CVS tree.
In brief:
I've shifted the "write restart file" command from sander.f to runmin.f.
This allows better logging of the file writing, so it will now say
"writing restart file at X number of steps" for the last restart file as
well as for the intermediate ones, if any.
Along with that, I moved the "write restart file" command in sander.f
inside the XMIN and LMOD switches. Those calls are still in sander.f,
though, not inside the XMIN and LMOD subroutines. For the sake of
consistency, I suppose it would be good to move them into those
routines, but not understanding so much about what XMIN and LMOD did, I
didn't really want to mess with them right now.
Runmin.f and its counterpart, minrit.f, allow writing of restart files
so that ntwr > 0 will overwrite "restrt" every ntwr steps, and ntwr < 0
will create a unique "restrt" every ntwr steps. Similarly, ntwx > 0 will
now write a coordinate trajectory with frames saved every ntwx steps. It
seemed best to make the behaviour of "ntwr" and "ntwx" under
minimisation match the same under dynamics as closely as possible.
Cheers,
Ben
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Received on Mon Aug 24 2009 - 11:11:27 PDT
