This test works fine for me. Some questions that *might* help finding what may be wrong:
- What OS are you using?
- Are you using any modified parameter files?
- Is your installation up-to-date with all updates?
- Did it pass the test before?
- How do the other DFTB tests work?
—
Gustavo Seabra.
> Em 15 de mar de 2016, à(s) 05:29, Jinfeng Huang <wwsshhjjff00.163.com> escreveu:
>
> Dear all,
> I tried to do a QM/MM simulation with amber14, but there occurs some problems. I used the input file "Run.1NLN_MD_ntb1_aq1" in "$AMBERHOME/test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB directory" and corresponding prmtop and restart files. Isubmit the simulation, and errors occured at the first optmize step ehich as foollows.
>
>
> =================errors===============
> QMMM SCC-DFTB: ***************************************************
> QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
> QMMM SCC-DFTB: ewevge: ier = 177 inner_scf_count= 1
> QMMM SCC-DFTB: ***************************************************
>
>
> QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!!
> QMMM SCC-DFTB: Convergence could not be achieved in this step.
> QMMM SCC-DFTB: The calculation will continue, but energies and
> QMMM SCC-DFTB: forces for this step will not be accurate.
> ======================================
>
>
> I confused how can I sovle the problem to continue my simulations. Any help is highly appreciated!
>
>
> Jinfeng
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Received on Tue Mar 15 2016 - 12:30:03 PDT
