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
>
>
> Whats the cause of the problem?
-- Atom out of bounds, I would guess.
It is you to know better how it happened with your particular system.
--
Dr. Vitaly V. Chaban, 430 Hutchison Hall
Dept. Chemistry, University of Rochester
120 Trustee Road, Rochester, NY 14627-0216
THE UNITED STATES OF AMERICA
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Received on Mon Jul 16 2012 - 09:00:03 PDT
