Error ""on runnig CP2k-QMMM
tuf6... at temple.edu
tuf6... at temple.edu
Wed Aug 17 16:09:20 UTC 2016
Hello CP2K Users,
I am running a QMMM simulation and after running 30000 steps I got the
following error:. I am also attaching my input file, energy file.
Thank you...
Regards,
vivek
Error:
Translating the system in order to center the QM fragment in the QM box.
ip, j, pos, lat_pos 129 1 -0.00373 31.97555 22.97546
-0.00008
*******************************************************************************
*
___ *
* /
\ *
*
[ABORT]
*
* \___/ QM/MM QM atoms must be fully contained in the same image of the
QM *
* | box - No wrapping of coordinates is
allowed! *
*
O/| *
* /|
| *
* / \
qmmm_force.F:144 *
*******************************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
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