Dear Jason,
Thanks for your help and I have overcome the problem. Then I want to use
the mutiGPU version of lio to run QMMM simulation, but this can't work now.
How could me modify the sander codes?
Thanks
Phil
2015-08-16 1:22 GMT+08:00 Jason Swails <jason.swails.gmail.com>:
> On Sat, Aug 15, 2015 at 12:58 PM, Yeng-Tseng Wang <c00jsw00.gmail.com>
> wrote:
>
> > Dear All,
> > I have installed the LIO code, but I can't use the code to run a QMMM
> > simulation.
> > The error message:
> > A_TO_BOHRS = 1.889726132873E+00
> > AU_TO_KCAL = 6.2750946943E+02
> > AU_TO_DEBYE = 2.54174623E+00
> > SANDER BOMB in subroutine qm2_extern_get_qm_forces
> > Lio is not enabled
> > Check your installation or reconfigure with the -lio option.
> >
> >
> > how can I overcome the bug ?
> >
>
> ​Follow the instructions. Re-run "configure" with the -lio flag and
> recompile.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Mon Aug 17 2015 - 09:30:04 PDT
