On Thu, Jan 14, 2010, Alan wrote:
> But, for my surprise, on Linux (AT 1.3 with gcc, 64 bits)
>
> --------------------------------------------------------------------------------
> 3.1 QM CALCULATION INFO
> --------------------------------------------------------------------------------
>
> QMMM: SINGLET STATE CALCULATION
> QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6
>
> [snip]
>
> QMMM: QM Region Cartesian Coordinates (*=link atom)
> QMMM: QM_NO. MM_NO. ATOM X Y Z
> QMMM: 1 1 O -18.5780 27.2260 13.4290
> QMMM: 2 2 O -17.7590 27.9890 16.9560
> QMMM: 3 3 -18.1050 27.7320 15.1890
We'll look into this.
> 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
You probably should consider applying bugfix.1, which will make this a fatal
failure.
> And the sqm.in in both machines is the SAME:
>
> Run semi-empirical minimization
> &qmmm
> qm_theory='AM1', grms_tol=0.0002,
> tight_p_conv=1, scfconv=1.d-10, qmcharge=0,
> /
> 8 O1 -18.5780 27.2260 13.4290
> 8 O2 -17.7590 27.9890 16.9560
> 92 U -18.1050 27.7320 15.1890
I get yet a third error output from this input (on a Mac):
QMMM: ERROR-number of electrons: 29 is more
QMMM: than 2xnorbs of: 9
QMMM: Check qmcharge in qmmm namelist and rerun
QMMM: the calculation.
Ross or Andreas: looks like there is probably some random garbage being
created when an unsupported atom is found.
Thanks for the report ....dac
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Received on Thu Jan 14 2010 - 06:30:02 PST
