On Mon, Jul 16, 2012 at 11:23 AM, jit mukherjee <jitiitkgp.gmail.com> wrote:
> I am minimizing a sytem in vacuum with maxcyc=100000 and
> ncyc=50000....the minimization does not complete in maxcyc...so I
> tried to minimize the system again with the same input restarting from
> the coordinates of the previous minimization. But, I get the following
> error and the program exits:
>
> .... RESTARTED DUE TO LINMIN FAILURE ...
> Frac coord min, max: -9.867200925854984E-002 0.889932643669276
> The system has extended beyond
> the extent of the virtual box.
> Restarting sander will recalculate
> a new virtual box with 30 Angstroms
> extra on each side, if there is a
> restart file for this configuration.
> SANDER BOMB in subroutine Routine: map_coords (ew_force.f)
> Atom out of bounds. If a restart has been written,
> restarting should resolve the error
>
The linmin failure is described here:
http://ambermd.org/Questions/linmin.html. My guess is that when the
minimization 'restarted' (since it couldn't find a way to continue
optimizing), the coordinates were reset out of bounds of the box.
Like the error message says, you likely just have to restart from the last
restart file, although I would strongly suggest visualizing your system to
make sure nothing horrible happened.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Jul 16 2012 - 09:30:03 PDT
