QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E =-0.4117E06 DeltaE = 0.4269E01 DeltaP = 0.1176E01
QMMM: Smallest DeltaE = 0.8910E-02 DeltaP = 0.1142E01 Step = 978
vlimit exceeded for step 1221; vmax = **********
Frac coord min, max:-2.813240637173631E-0030.933098088583859
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
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发表于 2018-11-27 10:04:46
楼主